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/H155-41c7299a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H155-41c7299a/inputs/seq.fa: 2 curr_seq: _UUGUGGAAUAGAAAAGGGGGA_ curr_seq: _UCCCCCUUUUCUAUUCCACAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUGUGGAAUAGAAAAGGGGGA chainId: B, chainSeq: UCCCCCUUUUCUAUUCCACAA 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 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user 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/H155-41c7299a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H155-41c7299a/inputs/seq.fa: 2 curr_seq: _UUGUGGAAUAGAAAAGGGGGA_ curr_seq: _UCCCCCUUUUCUAUUCCACAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUGUGGAAUAGAAAAGGGGGA chainId: B, chainSeq: UCCCCCUUUUCUAUUCCACAA 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 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user 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/H155-41c7299a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H155-41c7299a/inputs/seq.fa: 2 curr_seq: _UUGUGGAAUAGAAAAGGGGGA_ curr_seq: _UCCCCCUUUUCUAUUCCACAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUGUGGAAUAGAAAAGGGGGA chainId: B, chainSeq: UCCCCCUUUUCUAUUCCACAA 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 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user 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/H155-41c7299a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H155-41c7299a/inputs/seq.fa: 2 curr_seq: _UUGUGGAAUAGAAAAGGGGGA_ curr_seq: _UCCCCCUUUUCUAUUCCACAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUGUGGAAUAGAAAAGGGGGA chainId: B, chainSeq: UCCCCCUUUUCUAUUCCACAA 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 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user 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/H155-41c7299a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H155-41c7299a/inputs/seq.fa: 2 curr_seq: _UUGUGGAAUAGAAAAGGGGGA_ curr_seq: _UCCCCCUUUUCUAUUCCACAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUGUGGAAUAGAAAAGGGGGA chainId: B, chainSeq: UCCCCCUUUUCUAUUCCACAA 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 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user 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/H155-41c7299a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H155-41c7299a/inputs/seq.fa: 2 curr_seq: _UUGUGGAAUAGAAAAGGGGGA_ curr_seq: _UCCCCCUUUUCUAUUCCACAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUGUGGAAUAGAAAAGGGGGA chainId: B, chainSeq: UCCCCCUUUUCUAUUCCACAA 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 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user 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/H155-41c7299a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H155-41c7299a/inputs/seq.fa: 2 curr_seq: _UUGUGGAAUAGAAAAGGGGGA_ curr_seq: _UCCCCCUUUUCUAUUCCACAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUGUGGAAUAGAAAAGGGGGA chainId: B, chainSeq: UCCCCCUUUUCUAUUCCACAA 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 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user 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/H155-41c7299a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H155-41c7299a/inputs/seq.fa: 2 curr_seq: _UUGUGGAAUAGAAAAGGGGGA_ curr_seq: _UCCCCCUUUUCUAUUCCACAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUGUGGAAUAGAAAAGGGGGA chainId: B, chainSeq: UCCCCCUUUUCUAUUCCACAA 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 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user 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/H155-41c7299a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H155-41c7299a/inputs/seq.fa: 2 curr_seq: _UUGUGGAAUAGAAAAGGGGGA_ curr_seq: _UCCCCCUUUUCUAUUCCACAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUGUGGAAUAGAAAAGGGGGA chainId: B, chainSeq: UCCCCCUUUUCUAUUCCACAA 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 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user 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/H155-41c7299a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H155-41c7299a/inputs/seq.fa: 2 curr_seq: _UUGUGGAAUAGAAAAGGGGGA_ curr_seq: _UCCCCCUUUUCUAUUCCACAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUGUGGAAUAGAAAAGGGGGA chainId: B, chainSeq: UCCCCCUUUUCUAUUCCACAA 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 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user 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: 651.041887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.041887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.844450 (E_RNA) where: Base-Base interactions energy: -2.318 where: short stacking energy: -2.318 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 752.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.744 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 651.041887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.041887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.844450 (E_RNA) where: Base-Base interactions energy: -2.318 where: short stacking energy: -2.318 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 752.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.744 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 651.041887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.041887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.844450 (E_RNA) where: Base-Base interactions energy: -2.318 where: short stacking energy: -2.318 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 752.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.744 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 651.041887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.041887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.844450 (E_RNA) where: Base-Base interactions energy: -2.318 where: short stacking energy: -2.318 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 752.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.744 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 651.041887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.041887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.844450 (E_RNA) where: Base-Base interactions energy: -2.318 where: short stacking energy: -2.318 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 752.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.744 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 651.041887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.041887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.844450 (E_RNA) where: Base-Base interactions energy: -2.318 where: short stacking energy: -2.318 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 752.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.744 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 651.041887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.041887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.844450 (E_RNA) where: Base-Base interactions energy: -2.318 where: short stacking energy: -2.318 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 752.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.744 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 651.041887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.041887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.844450 (E_RNA) where: Base-Base interactions energy: -2.318 where: short stacking energy: -2.318 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 752.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.744 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 651.041887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.041887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.844450 (E_RNA) where: Base-Base interactions energy: -2.318 where: short stacking energy: -2.318 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 752.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.744 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 651.041887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.041887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.844450 (E_RNA) where: Base-Base interactions energy: -2.318 where: short stacking energy: -2.318 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 752.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.744 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -400.690576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.690576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.481695 (E_RNA) where: Base-Base interactions energy: -296.626 where: short stacking energy: -102.694 Base-Backbone interact. energy: -0.861 local terms energy: -115.442589 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -26.201 Dist. restrs. and SS energy: 11.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -391.518712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.518712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.140014 (E_RNA) where: Base-Base interactions energy: -283.473 where: short stacking energy: -99.208 Base-Backbone interact. energy: -0.125 local terms energy: -118.064977 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -24.789 Dist. restrs. and SS energy: 8.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -358.634394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.634394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.880732 (E_RNA) where: Base-Base interactions energy: -267.342 where: short stacking energy: -89.290 Base-Backbone interact. energy: -0.284 local terms energy: -103.868524 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -22.268 Dist. restrs. and SS energy: 12.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -367.423715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.423715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.763017 (E_RNA) where: Base-Base interactions energy: -273.987 where: short stacking energy: -76.063 Base-Backbone interact. energy: -0.264 local terms energy: -100.913250 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -17.977 Dist. restrs. and SS energy: 7.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -320.801821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.801821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.797670 (E_RNA) where: Base-Base interactions energy: -229.576 where: short stacking energy: -82.887 Base-Backbone interact. energy: -0.403 local terms energy: -113.172532 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -18.597 Dist. restrs. and SS energy: 21.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -353.319049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.319049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.344364 (E_RNA) where: Base-Base interactions energy: -261.689 where: short stacking energy: -87.423 Base-Backbone interact. energy: -0.132 local terms energy: -101.627304 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -20.760 Dist. restrs. and SS energy: 8.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.105 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -353.668443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.668443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.343017 (E_RNA) where: Base-Base interactions energy: -256.744 where: short stacking energy: -95.761 Base-Backbone interact. energy: -0.219 local terms energy: -108.003447 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -20.878 Dist. restrs. and SS energy: 10.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -289.772534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.772534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.443110 (E_RNA) where: Base-Base interactions energy: -209.913 where: short stacking energy: -77.907 Base-Backbone interact. energy: -0.738 local terms energy: -94.080141 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -13.015 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -21.735 Dist. restrs. and SS energy: 13.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -305.492307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.492307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.141674 (E_RNA) where: Base-Base interactions energy: -226.127 where: short stacking energy: -75.004 Base-Backbone interact. energy: -0.134 local terms energy: -96.275089 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -12.950 Dist. restrs. and SS energy: 16.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -280.921240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.921240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.473719 (E_RNA) where: Base-Base interactions energy: -197.986 where: short stacking energy: -79.859 Base-Backbone interact. energy: -0.516 local terms energy: -110.592797 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -21.577 Dist. restrs. and SS energy: 26.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.621 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -429.839032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.839032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.797180 (E_RNA) where: Base-Base interactions energy: -307.764 where: short stacking energy: -111.063 Base-Backbone interact. energy: 0.025 local terms energy: -129.057591 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -29.826 Dist. restrs. and SS energy: 6.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -416.974369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.974369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.408527 (E_RNA) where: Base-Base interactions energy: -295.251 where: short stacking energy: -104.402 Base-Backbone interact. energy: -0.716 local terms energy: -132.441677 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -25.171 Dist. restrs. and SS energy: 11.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -439.936162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.936162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.032418 (E_RNA) where: Base-Base interactions energy: -327.461 where: short stacking energy: -119.808 Base-Backbone interact. energy: -0.278 local terms energy: -121.780288 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -28.573 Dist. restrs. and SS energy: 5.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.487 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -381.833295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.833295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.554990 (E_RNA) where: Base-Base interactions energy: -277.533 where: short stacking energy: -98.095 Base-Backbone interact. energy: -0.299 local terms energy: -110.723684 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -20.283 Dist. restrs. and SS energy: 6.722 (S_DIST_RNA) chem. 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: -360.289461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.289461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.744404 (E_RNA) where: Base-Base interactions energy: -263.132 where: short stacking energy: -84.327 Base-Backbone interact. energy: -0.574 local terms energy: -108.050889 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -18.135 Dist. restrs. and SS energy: 11.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -422.527122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.527122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.695123 (E_RNA) where: Base-Base interactions energy: -328.817 where: short stacking energy: -100.745 Base-Backbone interact. energy: -0.281 local terms energy: -98.596878 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -31.844 Dist. restrs. and SS energy: 5.168 (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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -404.482176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.482176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.155356 (E_RNA) where: Base-Base interactions energy: -299.017 where: short stacking energy: -101.354 Base-Backbone interact. energy: -0.180 local terms energy: -117.410664 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -24.660 Dist. restrs. and SS energy: 10.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.453 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -412.630621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.630621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.881062 (E_RNA) where: Base-Base interactions energy: -313.987 where: short stacking energy: -124.894 Base-Backbone interact. energy: -0.105 local terms energy: -111.047790 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -6.653 tors. eta vs tors. theta energy: -29.572 Dist. restrs. and SS energy: 10.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.259 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -348.786105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.786105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.470160 (E_RNA) where: Base-Base interactions energy: -258.600 where: short stacking energy: -88.912 Base-Backbone interact. energy: 0.578 local terms energy: -101.668719 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -24.869 Dist. restrs. and SS energy: 8.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.221 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -322.529673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.529673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.400831 (E_RNA) where: Base-Base interactions energy: -237.712 where: short stacking energy: -92.733 Base-Backbone interact. energy: 1.334 local terms energy: -101.023628 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -21.731 Dist. restrs. and SS energy: 14.871 (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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -455.453169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.453169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.572433 (E_RNA) where: Base-Base interactions energy: -342.040 where: short stacking energy: -111.202 Base-Backbone interact. energy: -0.289 local terms energy: -123.243327 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -27.595 Dist. restrs. and SS energy: 10.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -432.903538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.903538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.355397 (E_RNA) where: Base-Base interactions energy: -339.041 where: short stacking energy: -119.190 Base-Backbone interact. energy: -0.070 local terms energy: -104.243680 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -25.070 Dist. restrs. and SS energy: 10.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -472.860155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.860155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.694645 (E_RNA) where: Base-Base interactions energy: -355.731 where: short stacking energy: -125.489 Base-Backbone interact. energy: -0.265 local terms energy: -120.914414 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -31.998 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -399.499563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.499563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.618053 (E_RNA) where: Base-Base interactions energy: -295.454 where: short stacking energy: -96.765 Base-Backbone interact. energy: -0.289 local terms energy: -110.874575 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -16.968 Dist. restrs. and SS energy: 7.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -447.845602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.845602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.857187 (E_RNA) where: Base-Base interactions energy: -337.369 where: short stacking energy: -119.451 Base-Backbone interact. energy: 1.865 local terms energy: -118.353819 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -31.769 Dist. restrs. and SS energy: 6.012 (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: 4 Temperature: 1.150000 Total energy: -359.071268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.071268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.978486 (E_RNA) where: Base-Base interactions energy: -272.236 where: short stacking energy: -88.684 Base-Backbone interact. energy: -1.407 local terms energy: -93.880361 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -4.411 tors. eta vs tors. theta energy: -20.105 Dist. restrs. and SS energy: 7.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -427.717370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.717370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.958211 (E_RNA) where: Base-Base interactions energy: -314.290 where: short stacking energy: -109.777 Base-Backbone interact. energy: -0.198 local terms energy: -119.435934 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -31.372 Dist. restrs. and SS energy: 5.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -409.776743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.776743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.936400 (E_RNA) where: Base-Base interactions energy: -314.111 where: short stacking energy: -117.463 Base-Backbone interact. energy: -0.658 local terms energy: -103.167260 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -24.951 Dist. restrs. and SS energy: 8.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -429.407754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.407754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.359524 (E_RNA) where: Base-Base interactions energy: -310.758 where: short stacking energy: -121.511 Base-Backbone interact. energy: -0.074 local terms energy: -128.527912 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -34.526 Dist. restrs. and SS energy: 9.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -344.340155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.340155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.600399 (E_RNA) where: Base-Base interactions energy: -259.462 where: short stacking energy: -86.932 Base-Backbone interact. energy: 0.417 local terms energy: -93.555747 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -19.811 Dist. restrs. and SS energy: 8.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -480.014778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.014778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.145407 (E_RNA) where: Base-Base interactions energy: -367.163 where: short stacking energy: -131.873 Base-Backbone interact. energy: 4.143 local terms energy: -124.125716 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -27.888 Dist. restrs. and SS energy: 7.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -499.753722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.753722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.442393 (E_RNA) where: Base-Base interactions energy: -365.511 where: short stacking energy: -136.007 Base-Backbone interact. energy: -0.170 local terms energy: -138.760988 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: 4.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -438.348471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.348471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.815622 (E_RNA) where: Base-Base interactions energy: -326.728 where: short stacking energy: -115.020 Base-Backbone interact. energy: -0.435 local terms energy: -123.652156 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -30.106 Dist. restrs. and SS energy: 12.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -465.103604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.103604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.891123 (E_RNA) where: Base-Base interactions energy: -338.758 where: short stacking energy: -121.628 Base-Backbone interact. energy: -0.589 local terms energy: -131.544250 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 5.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -393.990589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.990589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.636507 (E_RNA) where: Base-Base interactions energy: -288.555 where: short stacking energy: -89.380 Base-Backbone interact. energy: -0.146 local terms energy: -114.936057 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -22.626 Dist. restrs. and SS energy: 9.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -438.981821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.981821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.028031 (E_RNA) where: Base-Base interactions energy: -326.416 where: short stacking energy: -118.090 Base-Backbone interact. energy: -0.552 local terms energy: -118.059721 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -28.375 Dist. restrs. and SS energy: 6.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -386.925055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.925055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.490382 (E_RNA) where: Base-Base interactions energy: -286.458 where: short stacking energy: -102.416 Base-Backbone interact. energy: -0.276 local terms energy: -117.756029 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -24.121 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: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -457.055971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.055971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.996552 (E_RNA) where: Base-Base interactions energy: -340.596 where: short stacking energy: -126.260 Base-Backbone interact. energy: 1.614 local terms energy: -122.014429 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -34.665 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -407.616491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.616491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.928815 (E_RNA) where: Base-Base interactions energy: -303.548 where: short stacking energy: -103.711 Base-Backbone interact. energy: -0.088 local terms energy: -109.293086 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -33.749 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -381.197063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.197063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.538032 (E_RNA) where: Base-Base interactions energy: -290.651 where: short stacking energy: -109.650 Base-Backbone interact. energy: -0.092 local terms energy: -99.795005 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -6.424 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -32.634 Dist. restrs. and SS energy: 9.341 (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: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -521.884575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.884575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.230653 (E_RNA) where: Base-Base interactions energy: -394.278 where: short stacking energy: -145.471 Base-Backbone interact. energy: -0.029 local terms energy: -129.790262 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -34.256 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -487.151094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.151094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.070226 (E_RNA) where: Base-Base interactions energy: -356.577 where: short stacking energy: -131.990 Base-Backbone interact. energy: -0.521 local terms energy: -134.972312 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -30.710 Dist. restrs. and SS energy: 4.919 (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: 6 Temperature: 1.000000 Total energy: -493.678887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.678887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.510686 (E_RNA) where: Base-Base interactions energy: -362.823 where: short stacking energy: -133.609 Base-Backbone interact. energy: -0.458 local terms energy: -134.229604 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -30.209 Dist. restrs. and SS energy: 3.832 (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: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -445.667712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.667712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.200757 (E_RNA) where: Base-Base interactions energy: -323.553 where: short stacking energy: -122.212 Base-Backbone interact. energy: -0.357 local terms energy: -132.290706 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -32.422 Dist. restrs. and SS energy: 10.533 (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: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -441.783073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.783073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.493864 (E_RNA) where: Base-Base interactions energy: -318.262 where: short stacking energy: -98.993 Base-Backbone interact. energy: -0.148 local terms energy: -125.130808 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -32.236 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -407.595511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.595511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.250842 (E_RNA) where: Base-Base interactions energy: -293.596 where: short stacking energy: -108.636 Base-Backbone interact. energy: -0.375 local terms energy: -126.280640 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -24.421 Dist. restrs. and SS energy: 12.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -448.706545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.706545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.870898 (E_RNA) where: Base-Base interactions energy: -347.104 where: short stacking energy: -125.872 Base-Backbone interact. energy: -0.024 local terms energy: -105.743274 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -10.194 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -33.911 Dist. restrs. and SS energy: 4.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -406.071972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.071972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.845871 (E_RNA) where: Base-Base interactions energy: -315.347 where: short stacking energy: -109.346 Base-Backbone interact. energy: -0.289 local terms energy: -105.053412 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -28.110 Dist. restrs. and SS energy: 10.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.843 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -430.502931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.502931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.084668 (E_RNA) where: Base-Base interactions energy: -329.607 where: short stacking energy: -117.963 Base-Backbone interact. energy: -0.370 local terms energy: -114.142488 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -13.767 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -33.291 Dist. restrs. and SS energy: 13.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -415.070454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.070454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.908761 (E_RNA) where: Base-Base interactions energy: -316.903 where: short stacking energy: -118.551 Base-Backbone interact. energy: -0.039 local terms energy: -111.202648 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -9.766 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -34.993 Dist. restrs. and SS energy: 12.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -519.883822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.883822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.007966 (E_RNA) where: Base-Base interactions energy: -377.110 where: short stacking energy: -140.162 Base-Backbone interact. energy: -0.007 local terms energy: -143.891260 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -491.102375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.102375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.231662 (E_RNA) where: Base-Base interactions energy: -357.918 where: short stacking energy: -132.803 Base-Backbone interact. energy: -0.221 local terms energy: -139.776551 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 6.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -467.743655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.743655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.382509 (E_RNA) where: Base-Base interactions energy: -339.657 where: short stacking energy: -118.942 Base-Backbone interact. energy: -0.302 local terms energy: -132.423973 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -25.276 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -443.224167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.224167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.739153 (E_RNA) where: Base-Base interactions energy: -314.566 where: short stacking energy: -117.618 Base-Backbone interact. energy: -0.201 local terms energy: -141.972417 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -32.612 Dist. restrs. and SS energy: 13.515 (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: 9 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -462.503137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.503137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.191321 (E_RNA) where: Base-Base interactions energy: -352.353 where: short stacking energy: -127.868 Base-Backbone interact. energy: -0.303 local terms energy: -115.588447 where: bonds (distance) C4'-P energy: -12.490 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -37.936 Dist. restrs. and SS energy: 5.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -487.040976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.040976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.089708 (E_RNA) where: Base-Base interactions energy: -360.711 where: short stacking energy: -133.079 Base-Backbone interact. energy: -0.220 local terms energy: -128.158134 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -405.619732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.619732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.877064 (E_RNA) where: Base-Base interactions energy: -315.930 where: short stacking energy: -106.084 Base-Backbone interact. energy: 0.435 local terms energy: -96.381246 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -25.853 Dist. restrs. and SS energy: 6.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -498.008184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.008184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.200525 (E_RNA) where: Base-Base interactions energy: -380.195 where: short stacking energy: -137.526 Base-Backbone interact. energy: -0.125 local terms energy: -120.880160 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -424.592741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.592741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.712124 (E_RNA) where: Base-Base interactions energy: -314.561 where: short stacking energy: -121.354 Base-Backbone interact. energy: -0.586 local terms energy: -120.031000 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -32.742 Dist. restrs. and SS energy: 9.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -414.957551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.957551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.333359 (E_RNA) where: Base-Base interactions energy: -308.366 where: short stacking energy: -116.721 Base-Backbone interact. energy: -0.809 local terms energy: -118.158321 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -31.921 Dist. restrs. and SS energy: 12.376 (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: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -511.836298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.836298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.596627 (E_RNA) where: Base-Base interactions energy: -371.379 where: short stacking energy: -128.280 Base-Backbone interact. energy: -0.681 local terms energy: -144.568312 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: 4.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -521.985820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.985820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.312646 (E_RNA) where: Base-Base interactions energy: -383.305 where: short stacking energy: -139.815 Base-Backbone interact. energy: -0.027 local terms energy: -143.980417 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -469.585581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.585581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.887790 (E_RNA) where: Base-Base interactions energy: -360.194 where: short stacking energy: -121.769 Base-Backbone interact. energy: -0.658 local terms energy: -115.035874 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -27.102 Dist. restrs. and SS energy: 6.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -445.848182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.848182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.939246 (E_RNA) where: Base-Base interactions energy: -325.042 where: short stacking energy: -112.366 Base-Backbone interact. energy: -0.250 local terms energy: -130.825782 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -31.606 Dist. restrs. and SS energy: 9.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -469.695537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.695537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.821296 (E_RNA) where: Base-Base interactions energy: -356.119 where: short stacking energy: -138.767 Base-Backbone interact. energy: 1.145 local terms energy: -120.847047 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 6.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -478.889649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.889649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.126777 (E_RNA) where: Base-Base interactions energy: -357.145 where: short stacking energy: -128.458 Base-Backbone interact. energy: -0.004 local terms energy: -123.729107 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -536.265935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.265935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.737307 (E_RNA) where: Base-Base interactions energy: -387.948 where: short stacking energy: -142.197 Base-Backbone interact. energy: -0.001 local terms energy: -148.788489 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -44.438 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -374.798258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.798258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.902189 (E_RNA) where: Base-Base interactions energy: -283.326 where: short stacking energy: -105.229 Base-Backbone interact. energy: -0.683 local terms energy: -105.893001 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -27.456 Dist. restrs. and SS energy: 15.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -428.198920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.198920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.157232 (E_RNA) where: Base-Base interactions energy: -324.284 where: short stacking energy: -110.950 Base-Backbone interact. energy: -0.437 local terms energy: -115.436062 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -30.613 Dist. restrs. and SS energy: 11.958 (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: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -426.674587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.674587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.002021 (E_RNA) where: Base-Base interactions energy: -319.087 where: short stacking energy: -124.546 Base-Backbone interact. energy: 2.130 local terms energy: -122.481566 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 12.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -496.561315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.561315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.431376 (E_RNA) where: Base-Base interactions energy: -364.357 where: short stacking energy: -130.638 Base-Backbone interact. energy: -0.142 local terms energy: -135.932211 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -529.542705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.542705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.390239 (E_RNA) where: Base-Base interactions energy: -396.666 where: short stacking energy: -138.683 Base-Backbone interact. energy: -0.088 local terms energy: -134.636355 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -35.865 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -486.992899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.992899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.472956 (E_RNA) where: Base-Base interactions energy: -378.026 where: short stacking energy: -127.713 Base-Backbone interact. energy: 2.209 local terms energy: -116.655488 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -24.989 Dist. restrs. and SS energy: 5.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -480.593718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.593718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.943176 (E_RNA) where: Base-Base interactions energy: -362.573 where: short stacking energy: -132.244 Base-Backbone interact. energy: -0.555 local terms energy: -124.406317 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: 6.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -441.833247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.833247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.430744 (E_RNA) where: Base-Base interactions energy: -339.291 where: short stacking energy: -113.303 Base-Backbone interact. energy: -0.298 local terms energy: -111.911860 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -33.471 Dist. restrs. and SS energy: 7.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.070 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -539.982436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.982436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.333237 (E_RNA) where: Base-Base interactions energy: -411.567 where: short stacking energy: -153.641 Base-Backbone interact. energy: -0.044 local terms energy: -128.722249 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -45.089 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -491.762768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.762768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.482860 (E_RNA) where: Base-Base interactions energy: -369.514 where: short stacking energy: -134.286 Base-Backbone interact. energy: -0.016 local terms energy: -124.952741 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -39.859 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -424.686900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.686900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.243154 (E_RNA) where: Base-Base interactions energy: -325.479 where: short stacking energy: -119.844 Base-Backbone interact. energy: 0.057 local terms energy: -107.820726 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -6.372 tors. eta vs tors. theta energy: -32.676 Dist. restrs. and SS energy: 8.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -396.227670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.227670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.729962 (E_RNA) where: Base-Base interactions energy: -291.714 where: short stacking energy: -99.933 Base-Backbone interact. energy: -0.795 local terms energy: -113.220958 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -24.850 Dist. restrs. and SS energy: 9.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -430.805359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.805359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.162603 (E_RNA) where: Base-Base interactions energy: -327.779 where: short stacking energy: -122.197 Base-Backbone interact. energy: 0.548 local terms energy: -110.931552 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 7.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -536.381132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.381132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.132416 (E_RNA) where: Base-Base interactions energy: -395.720 where: short stacking energy: -153.396 Base-Backbone interact. energy: -0.318 local terms energy: -145.093954 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -40.615 Dist. restrs. and SS energy: 4.751 (S_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: 10 Temperature: 0.950000 Total energy: -490.513495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.513495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.049663 (E_RNA) where: Base-Base interactions energy: -368.990 where: short stacking energy: -131.823 Base-Backbone interact. energy: -0.146 local terms energy: -127.913816 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 6.536 (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: 10 Temperature: 1.000000 Total energy: -488.720626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.720626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.811716 (E_RNA) where: Base-Base interactions energy: -365.636 where: short stacking energy: -126.824 Base-Backbone interact. energy: -0.641 local terms energy: -124.535559 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -12.777 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -501.194649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.194649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.343946 (E_RNA) where: Base-Base interactions energy: -380.526 where: short stacking energy: -135.265 Base-Backbone interact. energy: -0.807 local terms energy: -124.011270 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -28.430 Dist. restrs. and SS energy: 4.149 (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: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -546.227344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.227344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.769329 (E_RNA) where: Base-Base interactions energy: -401.651 where: short stacking energy: -150.286 Base-Backbone interact. energy: -0.001 local terms energy: -145.837452 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -441.148472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.148472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.092977 (E_RNA) where: Base-Base interactions energy: -326.693 where: short stacking energy: -116.137 Base-Backbone interact. energy: -0.148 local terms energy: -123.081209 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -27.641 Dist. restrs. and SS energy: 7.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -481.017557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.017557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.390773 (E_RNA) where: Base-Base interactions energy: -363.730 where: short stacking energy: -149.619 Base-Backbone interact. energy: -0.474 local terms energy: -126.186008 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: 9.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -431.636165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.636165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.965285 (E_RNA) where: Base-Base interactions energy: -318.136 where: short stacking energy: -119.631 Base-Backbone interact. energy: -0.210 local terms energy: -122.620133 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: 9.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -450.434804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.434804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.207623 (E_RNA) where: Base-Base interactions energy: -331.545 where: short stacking energy: -123.814 Base-Backbone interact. energy: 0.050 local terms energy: -127.712236 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 8.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -432.184578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.184578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.528444 (E_RNA) where: Base-Base interactions energy: -327.482 where: short stacking energy: -123.193 Base-Backbone interact. energy: 0.618 local terms energy: -112.664745 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -31.250 Dist. restrs. and SS energy: 7.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -535.658887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.658887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.660882 (E_RNA) where: Base-Base interactions energy: -396.237 where: short stacking energy: -141.166 Base-Backbone interact. energy: -0.632 local terms energy: -139.791817 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -499.630669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.630669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.556095 (E_RNA) where: Base-Base interactions energy: -369.524 where: short stacking energy: -128.428 Base-Backbone interact. energy: -0.581 local terms energy: -132.451101 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -489.188103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.188103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.995251 (E_RNA) where: Base-Base interactions energy: -359.598 where: short stacking energy: -136.376 Base-Backbone interact. energy: -0.894 local terms energy: -136.503234 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 7.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -545.256832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.256832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.545395 (E_RNA) where: Base-Base interactions energy: -396.659 where: short stacking energy: -144.836 Base-Backbone interact. energy: -0.075 local terms energy: -149.811894 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -44.546 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -474.731015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.731015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.271467 (E_RNA) where: Base-Base interactions energy: -359.464 where: short stacking energy: -127.043 Base-Backbone interact. energy: 0.151 local terms energy: -119.205221 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -28.753 Dist. restrs. and SS energy: 3.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -481.810680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.810680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.968514 (E_RNA) where: Base-Base interactions energy: -363.308 where: short stacking energy: -133.176 Base-Backbone interact. energy: -0.507 local terms energy: -123.153969 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -40.976 Dist. restrs. and SS energy: 5.158 (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: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -420.405289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.405289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.101974 (E_RNA) where: Base-Base interactions energy: -308.179 where: short stacking energy: -98.238 Base-Backbone interact. energy: -0.660 local terms energy: -119.384811 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -27.945 Dist. restrs. and SS energy: 7.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -463.196215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.196215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.213404 (E_RNA) where: Base-Base interactions energy: -341.387 where: short stacking energy: -127.433 Base-Backbone interact. energy: -0.321 local terms energy: -129.505485 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 8.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -423.923850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.923850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.865949 (E_RNA) where: Base-Base interactions energy: -315.825 where: short stacking energy: -112.235 Base-Backbone interact. energy: 8.315 local terms energy: -129.355241 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -32.975 Dist. restrs. and SS energy: 12.942 (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: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -418.071327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.071327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.899002 (E_RNA) where: Base-Base interactions energy: -306.717 where: short stacking energy: -110.569 Base-Backbone interact. energy: -0.744 local terms energy: -123.757153 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -30.631 Dist. restrs. and SS energy: 12.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -515.470735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.470735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.694656 (E_RNA) where: Base-Base interactions energy: -384.071 where: short stacking energy: -143.682 Base-Backbone interact. energy: -0.911 local terms energy: -133.712206 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -32.764 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -523.206050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.206050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.956130 (E_RNA) where: Base-Base interactions energy: -382.647 where: short stacking energy: -133.956 Base-Backbone interact. energy: -0.002 local terms energy: -142.307191 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -41.606 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -565.363920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.363920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.619895 (E_RNA) where: Base-Base interactions energy: -421.491 where: short stacking energy: -161.541 Base-Backbone interact. energy: -0.010 local terms energy: -144.118652 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -485.431183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.431183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.771986 (E_RNA) where: Base-Base interactions energy: -351.977 where: short stacking energy: -135.249 Base-Backbone interact. energy: -0.670 local terms energy: -141.125095 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 8.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -508.760218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.760218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.107770 (E_RNA) where: Base-Base interactions energy: -381.006 where: short stacking energy: -143.852 Base-Backbone interact. energy: -0.230 local terms energy: -129.872193 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -40.794 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -464.247460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.247460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.099234 (E_RNA) where: Base-Base interactions energy: -347.208 where: short stacking energy: -121.929 Base-Backbone interact. energy: -0.096 local terms energy: -124.366191 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -31.487 Dist. restrs. and SS energy: 5.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -499.668067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.668067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.627064 (E_RNA) where: Base-Base interactions energy: -367.734 where: short stacking energy: -121.766 Base-Backbone interact. energy: 0.690 local terms energy: -135.918507 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -34.935 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -444.868527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.868527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.163645 (E_RNA) where: Base-Base interactions energy: -335.767 where: short stacking energy: -116.803 Base-Backbone interact. energy: -0.035 local terms energy: -116.362114 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -35.082 Dist. restrs. and SS energy: 7.295 (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: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -431.721354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.721354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.895558 (E_RNA) where: Base-Base interactions energy: -316.794 where: short stacking energy: -122.290 Base-Backbone interact. energy: -0.321 local terms energy: -128.830867 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: 13.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -409.484177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.484177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.283118 (E_RNA) where: Base-Base interactions energy: -310.779 where: short stacking energy: -113.521 Base-Backbone interact. energy: -0.993 local terms energy: -110.637313 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -32.063 Dist. restrs. and SS energy: 12.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -533.428396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.428396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.006590 (E_RNA) where: Base-Base interactions energy: -402.010 where: short stacking energy: -143.677 Base-Backbone interact. energy: 0.460 local terms energy: -133.547851 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -530.320413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.320413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.079903 (E_RNA) where: Base-Base interactions energy: -392.613 where: short stacking energy: -135.868 Base-Backbone interact. energy: -0.003 local terms energy: -138.463578 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -557.763739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.763739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.556004 (E_RNA) where: Base-Base interactions energy: -412.631 where: short stacking energy: -153.238 Base-Backbone interact. energy: -0.198 local terms energy: -146.727325 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -43.813 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -525.794249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.794249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.980225 (E_RNA) where: Base-Base interactions energy: -385.117 where: short stacking energy: -138.862 Base-Backbone interact. energy: -0.291 local terms energy: -142.572049 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -42.597 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -488.548138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.548138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.979166 (E_RNA) where: Base-Base interactions energy: -365.188 where: short stacking energy: -140.205 Base-Backbone interact. energy: -1.625 local terms energy: -123.166273 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -499.124067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.124067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.110205 (E_RNA) where: Base-Base interactions energy: -379.469 where: short stacking energy: -137.001 Base-Backbone interact. energy: -0.012 local terms energy: -122.863569 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -468.706726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.706726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.022862 (E_RNA) where: Base-Base interactions energy: -344.785 where: short stacking energy: -130.797 Base-Backbone interact. energy: 2.155 local terms energy: -131.392908 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 5.316 (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: 3 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -453.556203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.556203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.543816 (E_RNA) where: Base-Base interactions energy: -348.493 where: short stacking energy: -119.633 Base-Backbone interact. energy: 1.156 local terms energy: -110.206331 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -32.101 Dist. restrs. and SS energy: 3.988 (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: 13 Temperature: 1.300000 Total energy: -435.081841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.081841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.350961 (E_RNA) where: Base-Base interactions energy: -329.191 where: short stacking energy: -120.061 Base-Backbone interact. energy: -1.098 local terms energy: -116.076525 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -31.287 Dist. restrs. and SS energy: 11.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -406.142343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.142343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.850720 (E_RNA) where: Base-Base interactions energy: -300.105 where: short stacking energy: -106.256 Base-Backbone interact. energy: -0.513 local terms energy: -112.232512 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -32.587 Dist. restrs. and SS energy: 6.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -523.949538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.949538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.728547 (E_RNA) where: Base-Base interactions energy: -384.124 where: short stacking energy: -141.496 Base-Backbone interact. energy: -0.124 local terms energy: -142.481361 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 2.779 (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: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -519.403621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.403621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.558796 (E_RNA) where: Base-Base interactions energy: -380.610 where: short stacking energy: -139.269 Base-Backbone interact. energy: -0.009 local terms energy: -140.939534 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -554.023326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.023326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.430024 (E_RNA) where: Base-Base interactions energy: -417.570 where: short stacking energy: -153.872 Base-Backbone interact. energy: -0.103 local terms energy: -136.756918 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -42.699 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -530.598553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.598553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.836017 (E_RNA) where: Base-Base interactions energy: -393.893 where: short stacking energy: -145.982 Base-Backbone interact. energy: -0.103 local terms energy: -140.388564 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -41.879 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -514.457526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.457526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.278356 (E_RNA) where: Base-Base interactions energy: -376.049 where: short stacking energy: -138.618 Base-Backbone interact. energy: -0.046 local terms energy: -141.183333 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -492.806560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.806560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.278201 (E_RNA) where: Base-Base interactions energy: -365.305 where: short stacking energy: -137.205 Base-Backbone interact. energy: -1.770 local terms energy: -132.204001 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -32.661 Dist. restrs. and SS energy: 6.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -476.196208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.196208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.239930 (E_RNA) where: Base-Base interactions energy: -356.928 where: short stacking energy: -120.354 Base-Backbone interact. energy: 3.073 local terms energy: -124.385802 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -36.113 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -462.962312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.962312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.234443 (E_RNA) where: Base-Base interactions energy: -349.861 where: short stacking energy: -119.440 Base-Backbone interact. energy: -0.042 local terms energy: -116.331073 where: bonds (distance) C4'-P energy: -13.551 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -28.596 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -436.699907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.699907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.522432 (E_RNA) where: Base-Base interactions energy: -318.948 where: short stacking energy: -118.978 Base-Backbone interact. energy: -0.931 local terms energy: -125.643303 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -34.230 Dist. restrs. and SS energy: 8.823 (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: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -419.883267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.883267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.008638 (E_RNA) where: Base-Base interactions energy: -318.562 where: short stacking energy: -120.191 Base-Backbone interact. energy: -0.867 local terms energy: -110.579514 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -29.495 Dist. restrs. and SS energy: 10.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -531.097930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.097930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.070455 (E_RNA) where: Base-Base interactions energy: -396.596 where: short stacking energy: -144.729 Base-Backbone interact. energy: -0.044 local terms energy: -136.153621 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -569.737381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.737381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.881922 (E_RNA) where: Base-Base interactions energy: -425.679 where: short stacking energy: -152.558 Base-Backbone interact. energy: -0.003 local terms energy: -144.199418 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -526.923171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.923171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.349792 (E_RNA) where: Base-Base interactions energy: -402.313 where: short stacking energy: -139.853 Base-Backbone interact. energy: -0.347 local terms energy: -125.689637 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -512.524876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.524876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.761823 (E_RNA) where: Base-Base interactions energy: -379.349 where: short stacking energy: -140.340 Base-Backbone interact. energy: -0.016 local terms energy: -136.397439 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 3.237 (S_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: 15 Temperature: 1.100000 Total energy: -514.664544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.664544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.247627 (E_RNA) where: Base-Base interactions energy: -373.818 where: short stacking energy: -130.168 Base-Backbone interact. energy: -0.684 local terms energy: -142.745849 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -35.332 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -492.452298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.452298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.079646 (E_RNA) where: Base-Base interactions energy: -366.567 where: short stacking energy: -131.132 Base-Backbone interact. energy: -0.551 local terms energy: -129.961143 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: 4.627 (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: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -474.292934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.292934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.677883 (E_RNA) where: Base-Base interactions energy: -346.138 where: short stacking energy: -131.353 Base-Backbone interact. energy: -1.548 local terms energy: -130.991815 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -38.919 Dist. restrs. and SS energy: 4.385 (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: 15 Temperature: 1.250000 Total energy: -455.186970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.186970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.316569 (E_RNA) where: Base-Base interactions energy: -337.282 where: short stacking energy: -116.061 Base-Backbone interact. energy: -0.663 local terms energy: -124.371816 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -29.722 Dist. restrs. and SS energy: 7.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -442.226328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.226328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.774668 (E_RNA) where: Base-Base interactions energy: -316.030 where: short stacking energy: -111.961 Base-Backbone interact. energy: -1.313 local terms energy: -130.432045 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -32.928 Dist. restrs. and SS energy: 5.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -434.961828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.961828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.516653 (E_RNA) where: Base-Base interactions energy: -319.673 where: short stacking energy: -114.918 Base-Backbone interact. energy: -0.425 local terms energy: -120.418542 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -33.569 Dist. restrs. and SS energy: 5.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -580.011953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.011953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.177021 (E_RNA) where: Base-Base interactions energy: -423.968 where: short stacking energy: -160.454 Base-Backbone interact. energy: -0.298 local terms energy: -155.910975 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -44.488 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -527.823910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.823910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.924691 (E_RNA) where: Base-Base interactions energy: -387.037 where: short stacking energy: -136.932 Base-Backbone interact. energy: 0.187 local terms energy: -142.074487 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -525.765455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.765455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.506020 (E_RNA) where: Base-Base interactions energy: -391.492 where: short stacking energy: -140.669 Base-Backbone interact. energy: -0.243 local terms energy: -135.771018 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -40.773 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -512.173466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.173466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.248157 (E_RNA) where: Base-Base interactions energy: -378.618 where: short stacking energy: -139.588 Base-Backbone interact. energy: -0.101 local terms energy: -136.529389 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -507.922307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.922307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.645071 (E_RNA) where: Base-Base interactions energy: -370.437 where: short stacking energy: -130.952 Base-Backbone interact. energy: -0.593 local terms energy: -142.615537 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -35.597 Dist. restrs. and SS energy: 5.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -483.303051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.303051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.514090 (E_RNA) where: Base-Base interactions energy: -368.805 where: short stacking energy: -132.900 Base-Backbone interact. energy: -0.052 local terms energy: -118.657477 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -33.957 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -476.423169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.423169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.761834 (E_RNA) where: Base-Base interactions energy: -353.043 where: short stacking energy: -119.432 Base-Backbone interact. energy: -1.323 local terms energy: -126.395899 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -32.801 Dist. restrs. and SS energy: 4.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -449.874704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.874704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.801176 (E_RNA) where: Base-Base interactions energy: -344.300 where: short stacking energy: -119.504 Base-Backbone interact. energy: 1.191 local terms energy: -111.692929 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -29.280 Dist. restrs. and SS energy: 4.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -440.863076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.863076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.440122 (E_RNA) where: Base-Base interactions energy: -327.956 where: short stacking energy: -127.691 Base-Backbone interact. energy: -0.614 local terms energy: -122.870186 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 10.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -429.481588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.481588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.342743 (E_RNA) where: Base-Base interactions energy: -318.751 where: short stacking energy: -115.897 Base-Backbone interact. energy: -1.308 local terms energy: -124.284248 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -31.344 Dist. restrs. and SS energy: 14.861 (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: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -579.863638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.863638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.031831 (E_RNA) where: Base-Base interactions energy: -422.438 where: short stacking energy: -153.821 Base-Backbone interact. energy: -0.445 local terms energy: -157.148643 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -548.047457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.047457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.081426 (E_RNA) where: Base-Base interactions energy: -404.531 where: short stacking energy: -144.899 Base-Backbone interact. energy: -0.312 local terms energy: -145.238357 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -42.254 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -528.367579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.367579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.313685 (E_RNA) where: Base-Base interactions energy: -391.701 where: short stacking energy: -140.619 Base-Backbone interact. energy: -0.170 local terms energy: -139.706334 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.264 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -514.469138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.469138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.400771 (E_RNA) where: Base-Base interactions energy: -370.773 where: short stacking energy: -136.656 Base-Backbone interact. energy: -0.202 local terms energy: -146.426250 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -40.073 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -502.279018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.279018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.373565 (E_RNA) where: Base-Base interactions energy: -366.318 where: short stacking energy: -132.778 Base-Backbone interact. energy: 3.365 local terms energy: -140.420886 where: bonds (distance) C4'-P energy: -32.270 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -38.804 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -466.229077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.229077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.607381 (E_RNA) where: Base-Base interactions energy: -348.773 where: short stacking energy: -130.784 Base-Backbone interact. energy: -1.221 local terms energy: -122.613117 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -35.380 Dist. restrs. and SS energy: 6.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -457.600505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.600505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.909869 (E_RNA) where: Base-Base interactions energy: -338.287 where: short stacking energy: -129.630 Base-Backbone interact. energy: 0.967 local terms energy: -127.590172 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 7.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -463.158377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.158377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.157315 (E_RNA) where: Base-Base interactions energy: -341.753 where: short stacking energy: -112.951 Base-Backbone interact. energy: 0.168 local terms energy: -124.572062 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -30.832 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -418.049364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.049364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.712633 (E_RNA) where: Base-Base interactions energy: -322.981 where: short stacking energy: -109.051 Base-Backbone interact. energy: -0.137 local terms energy: -102.595027 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -29.331 Dist. restrs. and SS energy: 7.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -430.750665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.750665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.042646 (E_RNA) where: Base-Base interactions energy: -315.067 where: short stacking energy: -127.628 Base-Backbone interact. energy: -0.365 local terms energy: -125.610366 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: 10.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -568.164680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.164680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.560324 (E_RNA) where: Base-Base interactions energy: -416.027 where: short stacking energy: -153.314 Base-Backbone interact. energy: -0.316 local terms energy: -153.217961 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -544.218093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.218093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.402543 (E_RNA) where: Base-Base interactions energy: -398.408 where: short stacking energy: -146.846 Base-Backbone interact. energy: -0.262 local terms energy: -146.732922 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -42.415 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -529.186455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.186455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.332018 (E_RNA) where: Base-Base interactions energy: -396.577 where: short stacking energy: -140.491 Base-Backbone interact. energy: -0.366 local terms energy: -134.997460 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -515.637802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.637802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.529322 (E_RNA) where: Base-Base interactions energy: -380.592 where: short stacking energy: -138.537 Base-Backbone interact. energy: -0.021 local terms energy: -138.915876 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -510.705482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.705482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.902490 (E_RNA) where: Base-Base interactions energy: -382.102 where: short stacking energy: -133.968 Base-Backbone interact. energy: -0.107 local terms energy: -129.693092 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -482.874928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.874928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.176427 (E_RNA) where: Base-Base interactions energy: -357.951 where: short stacking energy: -129.415 Base-Backbone interact. energy: -0.882 local terms energy: -129.343805 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 5.301 (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: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -467.964142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.964142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.793069 (E_RNA) where: Base-Base interactions energy: -338.104 where: short stacking energy: -115.348 Base-Backbone interact. energy: -0.613 local terms energy: -132.076022 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -31.425 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -463.028084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.028084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.741747 (E_RNA) where: Base-Base interactions energy: -344.458 where: short stacking energy: -138.537 Base-Backbone interact. energy: 1.081 local terms energy: -124.364843 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -33.943 Dist. restrs. and SS energy: 4.714 (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: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -435.390373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.390373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.728746 (E_RNA) where: Base-Base interactions energy: -322.948 where: short stacking energy: -126.814 Base-Backbone interact. energy: -0.718 local terms energy: -120.062636 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -32.874 Dist. restrs. and SS energy: 8.338 (S_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: 18 Temperature: 1.350000 Total energy: -419.538979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.538979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.373220 (E_RNA) where: Base-Base interactions energy: -307.676 where: short stacking energy: -110.263 Base-Backbone interact. energy: -0.329 local terms energy: -118.368203 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -31.771 Dist. restrs. and SS energy: 6.834 (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: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -571.581599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.581599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.740223 (E_RNA) where: Base-Base interactions energy: -419.527 where: short stacking energy: -151.432 Base-Backbone interact. energy: -0.017 local terms energy: -154.196210 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -45.821 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -539.833771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.833771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.749775 (E_RNA) where: Base-Base interactions energy: -400.596 where: short stacking energy: -141.833 Base-Backbone interact. energy: 0.919 local terms energy: -141.072180 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -535.910292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.910292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.690295 (E_RNA) where: Base-Base interactions energy: -385.693 where: short stacking energy: -152.083 Base-Backbone interact. energy: -0.632 local terms energy: -156.364984 where: bonds (distance) C4'-P energy: -33.475 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: 6.780 (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: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -513.285408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.285408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.298385 (E_RNA) where: Base-Base interactions energy: -384.409 where: short stacking energy: -137.731 Base-Backbone interact. energy: -0.245 local terms energy: -129.644181 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -513.891321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.891321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.656349 (E_RNA) where: Base-Base interactions energy: -387.419 where: short stacking energy: -132.623 Base-Backbone interact. energy: -0.036 local terms energy: -129.201432 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -36.655 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -476.011808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.011808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.290636 (E_RNA) where: Base-Base interactions energy: -351.775 where: short stacking energy: -129.736 Base-Backbone interact. energy: -0.807 local terms energy: -128.708954 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -33.279 Dist. restrs. and SS energy: 5.279 (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: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -468.600971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.600971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.994747 (E_RNA) where: Base-Base interactions energy: -343.147 where: short stacking energy: -126.461 Base-Backbone interact. energy: -1.304 local terms energy: -127.544139 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -39.956 Dist. restrs. and SS energy: 3.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -443.647173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.647173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.233603 (E_RNA) where: Base-Base interactions energy: -308.872 where: short stacking energy: -117.060 Base-Backbone interact. energy: -0.719 local terms energy: -140.642418 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -36.089 Dist. restrs. and SS energy: 6.586 (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: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -446.534911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.534911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.418277 (E_RNA) where: Base-Base interactions energy: -342.062 where: short stacking energy: -126.445 Base-Backbone interact. energy: -0.164 local terms energy: -109.192544 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -34.247 Dist. restrs. and SS energy: 4.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -422.141389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.141389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.964666 (E_RNA) where: Base-Base interactions energy: -306.408 where: short stacking energy: -113.678 Base-Backbone interact. energy: -0.899 local terms energy: -126.657655 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -34.662 Dist. restrs. and SS energy: 11.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -586.092050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.092050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.165524 (E_RNA) where: Base-Base interactions energy: -427.374 where: short stacking energy: -158.401 Base-Backbone interact. energy: -0.002 local terms energy: -158.790153 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -531.991074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.991074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.158920 (E_RNA) where: Base-Base interactions energy: -394.366 where: short stacking energy: -136.582 Base-Backbone interact. energy: -0.084 local terms energy: -139.446507 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -538.358928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.358928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.459819 (E_RNA) where: Base-Base interactions energy: -390.452 where: short stacking energy: -153.597 Base-Backbone interact. energy: -0.187 local terms energy: -150.821125 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -45.792 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -520.717730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.717730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.320972 (E_RNA) where: Base-Base interactions energy: -387.349 where: short stacking energy: -136.997 Base-Backbone interact. energy: -0.114 local terms energy: -134.858276 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -516.355153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.355153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.237393 (E_RNA) where: Base-Base interactions energy: -381.266 where: short stacking energy: -142.020 Base-Backbone interact. energy: 1.589 local terms energy: -142.560798 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 5.882 (S_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: 20 Temperature: 1.150000 Total energy: -469.679119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.679119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.840121 (E_RNA) where: Base-Base interactions energy: -342.520 where: short stacking energy: -119.958 Base-Backbone interact. energy: -0.895 local terms energy: -128.424628 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -33.578 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -479.773631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.773631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.313453 (E_RNA) where: Base-Base interactions energy: -347.409 where: short stacking energy: -134.682 Base-Backbone interact. energy: -1.431 local terms energy: -134.473140 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 3.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -443.947386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.947386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.604801 (E_RNA) where: Base-Base interactions energy: -330.785 where: short stacking energy: -121.804 Base-Backbone interact. energy: -1.547 local terms energy: -120.272699 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -32.203 Dist. restrs. and SS energy: 8.657 (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: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -433.027983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.027983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.440214 (E_RNA) where: Base-Base interactions energy: -323.379 where: short stacking energy: -121.286 Base-Backbone interact. energy: -0.070 local terms energy: -116.990676 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -31.243 Dist. restrs. and SS energy: 7.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -464.897912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.897912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.205161 (E_RNA) where: Base-Base interactions energy: -343.437 where: short stacking energy: -125.747 Base-Backbone interact. energy: 0.398 local terms energy: -124.165668 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -30.701 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -583.203547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.203547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.398720 (E_RNA) where: Base-Base interactions energy: -432.465 where: short stacking energy: -163.637 Base-Backbone interact. energy: -0.004 local terms energy: -150.929533 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -548.591158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.591158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.765304 (E_RNA) where: Base-Base interactions energy: -401.420 where: short stacking energy: -151.091 Base-Backbone interact. energy: 0.445 local terms energy: -148.789857 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -43.011 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -535.144312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.144312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.993882 (E_RNA) where: Base-Base interactions energy: -395.409 where: short stacking energy: -136.781 Base-Backbone interact. energy: -0.223 local terms energy: -140.662158 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -41.200 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -536.314953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.314953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.603456 (E_RNA) where: Base-Base interactions energy: -397.460 where: short stacking energy: -151.005 Base-Backbone interact. energy: -0.388 local terms energy: -139.755921 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -43.072 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -514.989583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.989583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.381799 (E_RNA) where: Base-Base interactions energy: -377.046 where: short stacking energy: -132.553 Base-Backbone interact. energy: 0.817 local terms energy: -141.151892 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -473.082861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.082861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.841813 (E_RNA) where: Base-Base interactions energy: -359.977 where: short stacking energy: -127.643 Base-Backbone interact. energy: 0.828 local terms energy: -120.692884 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -29.996 Dist. restrs. and SS energy: 6.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -455.171591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.171591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.844665 (E_RNA) where: Base-Base interactions energy: -339.040 where: short stacking energy: -118.851 Base-Backbone interact. energy: -1.408 local terms energy: -121.396366 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -36.515 Dist. restrs. and SS energy: 6.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -430.841435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.841435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.962525 (E_RNA) where: Base-Base interactions energy: -318.625 where: short stacking energy: -114.203 Base-Backbone interact. energy: -1.395 local terms energy: -118.942593 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -31.120 Dist. restrs. and SS energy: 8.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -433.623073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.623073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.977908 (E_RNA) where: Base-Base interactions energy: -322.735 where: short stacking energy: -112.207 Base-Backbone interact. energy: -0.069 local terms energy: -119.173954 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -31.605 Dist. restrs. and SS energy: 8.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -460.631034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.631034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.394925 (E_RNA) where: Base-Base interactions energy: -350.687 where: short stacking energy: -133.487 Base-Backbone interact. energy: 2.522 local terms energy: -118.230185 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -34.590 Dist. restrs. and SS energy: 5.764 (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: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -598.859383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.859383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.093257 (E_RNA) where: Base-Base interactions energy: -432.025 where: short stacking energy: -165.937 Base-Backbone interact. energy: -0.001 local terms energy: -167.067629 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -52.070 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -545.134988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.134988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.040248 (E_RNA) where: Base-Base interactions energy: -391.872 where: short stacking energy: -142.180 Base-Backbone interact. energy: -0.464 local terms energy: -156.703928 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -41.712 Dist. restrs. and SS energy: 3.905 (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: 22 Temperature: 1.000000 Total energy: -536.408758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.408758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.857511 (E_RNA) where: Base-Base interactions energy: -397.179 where: short stacking energy: -143.195 Base-Backbone interact. energy: -0.161 local terms energy: -139.517436 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -43.961 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -537.844754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.844754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.833027 (E_RNA) where: Base-Base interactions energy: -392.104 where: short stacking energy: -141.873 Base-Backbone interact. energy: -0.363 local terms energy: -148.917413 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -43.677 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -481.850720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.850720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.191896 (E_RNA) where: Base-Base interactions energy: -364.593 where: short stacking energy: -127.652 Base-Backbone interact. energy: -0.535 local terms energy: -120.063966 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -31.439 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -513.086486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.086486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.093511 (E_RNA) where: Base-Base interactions energy: -381.799 where: short stacking energy: -134.868 Base-Backbone interact. energy: -0.204 local terms energy: -132.090651 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -35.794 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -434.119525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.119525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.566943 (E_RNA) where: Base-Base interactions energy: -324.971 where: short stacking energy: -123.066 Base-Backbone interact. energy: -0.428 local terms energy: -122.167695 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -32.565 Dist. restrs. and SS energy: 13.447 (S_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: -449.914791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.914791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.203699 (E_RNA) where: Base-Base interactions energy: -337.212 where: short stacking energy: -126.052 Base-Backbone interact. energy: -0.505 local terms energy: -116.486446 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -32.133 Dist. restrs. and SS energy: 4.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -447.808005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.808005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.403401 (E_RNA) where: Base-Base interactions energy: -327.892 where: short stacking energy: -119.076 Base-Backbone interact. energy: 2.207 local terms energy: -127.718346 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -34.287 Dist. restrs. and SS energy: 5.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -446.582296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.582296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.856409 (E_RNA) where: Base-Base interactions energy: -326.998 where: short stacking energy: -117.437 Base-Backbone interact. energy: 0.310 local terms energy: -127.168110 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -37.806 Dist. restrs. and SS energy: 7.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -603.743776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.743776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.161580 (E_RNA) where: Base-Base interactions energy: -435.112 where: short stacking energy: -171.718 Base-Backbone interact. energy: -0.012 local terms energy: -169.037371 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -543.227858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.227858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.629456 (E_RNA) where: Base-Base interactions energy: -403.230 where: short stacking energy: -147.312 Base-Backbone interact. energy: -0.168 local terms energy: -140.231474 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -41.666 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -527.524608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.524608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.377198 (E_RNA) where: Base-Base interactions energy: -383.870 where: short stacking energy: -146.271 Base-Backbone interact. energy: -0.075 local terms energy: -148.432247 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -42.342 Dist. restrs. and SS energy: 4.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -538.989280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.989280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.078913 (E_RNA) where: Base-Base interactions energy: -397.039 where: short stacking energy: -136.701 Base-Backbone interact. energy: 0.111 local terms energy: -145.955323 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -40.165 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -472.383851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.383851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.812020 (E_RNA) where: Base-Base interactions energy: -347.622 where: short stacking energy: -121.729 Base-Backbone interact. energy: 2.206 local terms energy: -130.396686 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -29.298 Dist. restrs. and SS energy: 3.428 (S_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: 23 Temperature: 1.150000 Total energy: -504.190452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.190452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.145939 (E_RNA) where: Base-Base interactions energy: -362.331 where: short stacking energy: -127.364 Base-Backbone interact. energy: -0.318 local terms energy: -143.496999 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -36.368 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -458.166676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.166676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.304213 (E_RNA) where: Base-Base interactions energy: -338.136 where: short stacking energy: -123.160 Base-Backbone interact. energy: -1.159 local terms energy: -127.008288 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -35.336 Dist. restrs. and SS energy: 8.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -475.346530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.346530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.559779 (E_RNA) where: Base-Base interactions energy: -349.012 where: short stacking energy: -125.130 Base-Backbone interact. energy: 0.869 local terms energy: -131.416636 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -35.669 Dist. restrs. and SS energy: 4.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -429.249320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.249320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.032850 (E_RNA) where: Base-Base interactions energy: -332.185 where: short stacking energy: -126.527 Base-Backbone interact. energy: -0.178 local terms energy: -102.670036 where: bonds (distance) C4'-P energy: -11.836 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -34.757 Dist. restrs. and SS energy: 5.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -420.069946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.069946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.333567 (E_RNA) where: Base-Base interactions energy: -322.439 where: short stacking energy: -117.766 Base-Backbone interact. energy: -0.111 local terms energy: -109.783179 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -31.254 Dist. restrs. and SS energy: 12.264 (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: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -611.680794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.680794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.846700 (E_RNA) where: Base-Base interactions energy: -443.824 where: short stacking energy: -168.690 Base-Backbone interact. energy: -0.164 local terms energy: -167.858370 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -545.561042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.561042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.114826 (E_RNA) where: Base-Base interactions energy: -393.932 where: short stacking energy: -144.091 Base-Backbone interact. energy: -0.379 local terms energy: -153.803806 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -43.087 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -546.316385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.316385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.558291 (E_RNA) where: Base-Base interactions energy: -406.504 where: short stacking energy: -144.870 Base-Backbone interact. energy: -0.200 local terms energy: -141.382003 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -534.260205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.260205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.425928 (E_RNA) where: Base-Base interactions energy: -391.295 where: short stacking energy: -142.203 Base-Backbone interact. energy: -0.043 local terms energy: -148.087754 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -41.337 Dist. restrs. and SS energy: 5.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -514.606106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.606106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.144026 (E_RNA) where: Base-Base interactions energy: -387.068 where: short stacking energy: -140.148 Base-Backbone interact. energy: -0.073 local terms energy: -129.003157 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -459.130836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.130836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.441726 (E_RNA) where: Base-Base interactions energy: -333.330 where: short stacking energy: -118.105 Base-Backbone interact. energy: -0.040 local terms energy: -129.071777 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -29.271 Dist. restrs. and SS energy: 3.311 (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: 24 Temperature: 1.200000 Total energy: -479.276205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.276205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.683481 (E_RNA) where: Base-Base interactions energy: -354.877 where: short stacking energy: -122.950 Base-Backbone interact. energy: 0.537 local terms energy: -127.343190 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -34.578 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -435.151364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.151364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.265114 (E_RNA) where: Base-Base interactions energy: -319.353 where: short stacking energy: -121.502 Base-Backbone interact. energy: -0.799 local terms energy: -123.113136 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -29.487 Dist. restrs. and SS energy: 8.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -418.636301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.636301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.267435 (E_RNA) where: Base-Base interactions energy: -318.846 where: short stacking energy: -112.543 Base-Backbone interact. energy: -0.571 local terms energy: -110.850210 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -32.767 Dist. restrs. and SS energy: 11.631 (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: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -446.823784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.823784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.759425 (E_RNA) where: Base-Base interactions energy: -341.564 where: short stacking energy: -121.030 Base-Backbone interact. energy: 0.024 local terms energy: -111.219889 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: -32.354 Dist. restrs. and SS energy: 5.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -593.044261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.044261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.249186 (E_RNA) where: Base-Base interactions energy: -430.502 where: short stacking energy: -159.721 Base-Backbone interact. energy: -0.617 local terms energy: -162.130288 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -554.220406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.220406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.287755 (E_RNA) where: Base-Base interactions energy: -409.059 where: short stacking energy: -153.915 Base-Backbone interact. energy: -0.306 local terms energy: -145.923301 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -549.350801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.350801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.509170 (E_RNA) where: Base-Base interactions energy: -413.443 where: short stacking energy: -156.184 Base-Backbone interact. energy: -0.105 local terms energy: -138.961119 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -536.788147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.788147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.093296 (E_RNA) where: Base-Base interactions energy: -398.902 where: short stacking energy: -142.588 Base-Backbone interact. energy: -0.373 local terms energy: -138.818517 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -37.237 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -514.772645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.772645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.888100 (E_RNA) where: Base-Base interactions energy: -390.612 where: short stacking energy: -136.768 Base-Backbone interact. energy: -0.194 local terms energy: -126.081274 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -40.194 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -483.232624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.232624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.762424 (E_RNA) where: Base-Base interactions energy: -354.592 where: short stacking energy: -127.895 Base-Backbone interact. energy: -0.833 local terms energy: -133.337112 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -34.694 Dist. restrs. and SS energy: 5.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -447.935055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.935055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.681125 (E_RNA) where: Base-Base interactions energy: -329.109 where: short stacking energy: -112.610 Base-Backbone interact. energy: 2.207 local terms energy: -128.779959 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -27.726 Dist. restrs. and SS energy: 7.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -452.548962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.548962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.419381 (E_RNA) where: Base-Base interactions energy: -343.080 where: short stacking energy: -113.214 Base-Backbone interact. energy: -0.083 local terms energy: -112.256365 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -31.281 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -421.230155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.230155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.345633 (E_RNA) where: Base-Base interactions energy: -302.935 where: short stacking energy: -116.385 Base-Backbone interact. energy: -0.283 local terms energy: -133.127394 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -32.058 Dist. restrs. and SS energy: 15.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -430.994466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.994466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.234006 (E_RNA) where: Base-Base interactions energy: -329.835 where: short stacking energy: -117.510 Base-Backbone interact. energy: 0.108 local terms energy: -114.507058 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -31.449 Dist. restrs. and SS energy: 13.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -601.105701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.105701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.185553 (E_RNA) where: Base-Base interactions energy: -435.481 where: short stacking energy: -164.505 Base-Backbone interact. energy: -0.003 local terms energy: -165.701985 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -565.772276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.772276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.284046 (E_RNA) where: Base-Base interactions energy: -422.718 where: short stacking energy: -157.061 Base-Backbone interact. energy: -0.484 local terms energy: -143.082246 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -539.359266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.359266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.632543 (E_RNA) where: Base-Base interactions energy: -387.994 where: short stacking energy: -141.797 Base-Backbone interact. energy: 0.597 local terms energy: -155.235655 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -560.052058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.052058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.304734 (E_RNA) where: Base-Base interactions energy: -414.691 where: short stacking energy: -151.741 Base-Backbone interact. energy: -0.370 local terms energy: -145.244084 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -491.788640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.788640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.210845 (E_RNA) where: Base-Base interactions energy: -361.811 where: short stacking energy: -132.283 Base-Backbone interact. energy: 1.063 local terms energy: -137.463151 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -34.025 Dist. restrs. and SS energy: 6.422 (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: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -528.221971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.221971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.020747 (E_RNA) where: Base-Base interactions energy: -375.998 where: short stacking energy: -136.184 Base-Backbone interact. energy: -0.078 local terms energy: -152.944151 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -460.428185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.428185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.188537 (E_RNA) where: Base-Base interactions energy: -327.543 where: short stacking energy: -115.697 Base-Backbone interact. energy: -0.004 local terms energy: -137.641146 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -29.520 Dist. restrs. and SS energy: 4.760 (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: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -451.387980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.387980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.625957 (E_RNA) where: Base-Base interactions energy: -331.506 where: short stacking energy: -119.261 Base-Backbone interact. energy: 0.331 local terms energy: -129.451157 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -30.237 Dist. restrs. and SS energy: 9.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -446.777838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.777838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.470894 (E_RNA) where: Base-Base interactions energy: -343.585 where: short stacking energy: -127.348 Base-Backbone interact. energy: -0.925 local terms energy: -112.960267 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 10.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -407.945460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.945460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.597693 (E_RNA) where: Base-Base interactions energy: -302.872 where: short stacking energy: -118.446 Base-Backbone interact. energy: 0.690 local terms energy: -118.416308 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -33.670 Dist. restrs. and SS energy: 12.652 (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: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -593.485502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.485502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.795420 (E_RNA) where: Base-Base interactions energy: -435.884 where: short stacking energy: -165.134 Base-Backbone interact. energy: -0.017 local terms energy: -157.894968 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -52.829 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -555.753802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.753802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.297248 (E_RNA) where: Base-Base interactions energy: -412.356 where: short stacking energy: -153.072 Base-Backbone interact. energy: -1.246 local terms energy: -146.090785 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -44.516 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -527.643333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.643333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.789069 (E_RNA) where: Base-Base interactions energy: -387.803 where: short stacking energy: -140.386 Base-Backbone interact. energy: -0.593 local terms energy: -143.932543 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -38.707 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.539 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -570.928755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.928755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.685912 (E_RNA) where: Base-Base interactions energy: -424.949 where: short stacking energy: -163.444 Base-Backbone interact. energy: -0.272 local terms energy: -147.108672 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -44.757 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -492.977231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.977231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.894499 (E_RNA) where: Base-Base interactions energy: -364.035 where: short stacking energy: -136.090 Base-Backbone interact. energy: -0.318 local terms energy: -131.540999 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -32.718 Dist. restrs. and SS energy: 2.917 (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: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -519.041957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.041957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.514447 (E_RNA) where: Base-Base interactions energy: -378.751 where: short stacking energy: -148.775 Base-Backbone interact. energy: -0.343 local terms energy: -141.420708 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -39.902 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -453.769024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.769024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.135754 (E_RNA) where: Base-Base interactions energy: -334.450 where: short stacking energy: -123.944 Base-Backbone interact. energy: -0.088 local terms energy: -126.598210 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -32.368 Dist. restrs. and SS energy: 7.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -442.996777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.996777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.405198 (E_RNA) where: Base-Base interactions energy: -343.444 where: short stacking energy: -123.508 Base-Backbone interact. energy: -0.894 local terms energy: -111.067257 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -35.426 Dist. restrs. and SS energy: 12.408 (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: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -424.449605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.449605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.142180 (E_RNA) where: Base-Base interactions energy: -324.362 where: short stacking energy: -119.376 Base-Backbone interact. energy: -0.314 local terms energy: -105.466170 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -30.081 Dist. restrs. and SS energy: 5.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -369.204868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.204868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.166415 (E_RNA) where: Base-Base interactions energy: -285.581 where: short stacking energy: -102.897 Base-Backbone interact. energy: -1.129 local terms energy: -95.070010 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -7.116 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -25.947 Dist. restrs. and SS energy: 10.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.613 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -601.723855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.723855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.256793 (E_RNA) where: Base-Base interactions energy: -438.169 where: short stacking energy: -169.851 Base-Backbone interact. energy: -0.002 local terms energy: -164.085765 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -567.687165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.687165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.918562 (E_RNA) where: Base-Base interactions energy: -413.103 where: short stacking energy: -151.537 Base-Backbone interact. energy: -1.318 local terms energy: -156.497842 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -45.829 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -580.371070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.371070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.421195 (E_RNA) where: Base-Base interactions energy: -426.044 where: short stacking energy: -158.995 Base-Backbone interact. energy: -0.573 local terms energy: -153.803277 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -43.847 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -522.585421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.585421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.337356 (E_RNA) where: Base-Base interactions energy: -385.752 where: short stacking energy: -139.825 Base-Backbone interact. energy: 0.103 local terms energy: -139.688138 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -38.754 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -538.436747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.436747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.183689 (E_RNA) where: Base-Base interactions energy: -401.834 where: short stacking energy: -144.333 Base-Backbone interact. energy: -0.564 local terms energy: -136.785664 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -42.826 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -499.863313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.863313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.073617 (E_RNA) where: Base-Base interactions energy: -363.588 where: short stacking energy: -136.772 Base-Backbone interact. energy: -0.132 local terms energy: -137.353646 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -35.520 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -468.312816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.312816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.313392 (E_RNA) where: Base-Base interactions energy: -360.658 where: short stacking energy: -128.119 Base-Backbone interact. energy: -1.056 local terms energy: -115.372740 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -31.565 Dist. restrs. and SS energy: 8.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -465.069802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.069802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.882684 (E_RNA) where: Base-Base interactions energy: -344.668 where: short stacking energy: -127.852 Base-Backbone interact. energy: 1.329 local terms energy: -128.543809 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -32.718 Dist. restrs. and SS energy: 6.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -432.405338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.405338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.345139 (E_RNA) where: Base-Base interactions energy: -325.957 where: short stacking energy: -117.399 Base-Backbone interact. energy: 1.205 local terms energy: -114.592483 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -28.546 Dist. restrs. and SS energy: 6.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -366.646965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.646965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.905182 (E_RNA) where: Base-Base interactions energy: -280.844 where: short stacking energy: -114.291 Base-Backbone interact. energy: -0.670 local terms energy: -101.390977 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -14.013 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -28.743 Dist. restrs. and SS energy: 16.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -605.336972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.336972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.691176 (E_RNA) where: Base-Base interactions energy: -438.400 where: short stacking energy: -170.025 Base-Backbone interact. energy: -0.000 local terms energy: -167.290790 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -580.032605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.032605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.221364 (E_RNA) where: Base-Base interactions energy: -422.580 where: short stacking energy: -157.634 Base-Backbone interact. energy: -0.403 local terms energy: -157.238427 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -545.592494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.592494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.007893 (E_RNA) where: Base-Base interactions energy: -406.370 where: short stacking energy: -149.932 Base-Backbone interact. energy: -0.218 local terms energy: -144.419952 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -41.946 Dist. restrs. and SS energy: 5.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -539.449975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.449975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.953175 (E_RNA) where: Base-Base interactions energy: -405.874 where: short stacking energy: -149.172 Base-Backbone interact. energy: -0.124 local terms energy: -133.954433 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -44.610 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -509.949276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.949276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.852342 (E_RNA) where: Base-Base interactions energy: -378.334 where: short stacking energy: -137.831 Base-Backbone interact. energy: -0.238 local terms energy: -138.280130 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 6.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -475.844878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.844878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.901534 (E_RNA) where: Base-Base interactions energy: -353.088 where: short stacking energy: -130.783 Base-Backbone interact. energy: 1.500 local terms energy: -136.313491 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: 12.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -470.108729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.108729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.044526 (E_RNA) where: Base-Base interactions energy: -348.272 where: short stacking energy: -131.967 Base-Backbone interact. energy: 0.096 local terms energy: -129.868443 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -36.961 Dist. restrs. and SS energy: 7.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -451.680774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.680774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.254112 (E_RNA) where: Base-Base interactions energy: -326.936 where: short stacking energy: -103.002 Base-Backbone interact. energy: -0.035 local terms energy: -127.283543 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -32.250 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -433.555436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.555436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.733409 (E_RNA) where: Base-Base interactions energy: -318.883 where: short stacking energy: -117.102 Base-Backbone interact. energy: 1.022 local terms energy: -125.871972 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -30.539 Dist. restrs. and SS energy: 10.178 (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: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -377.375026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.375026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.491853 (E_RNA) where: Base-Base interactions energy: -289.773 where: short stacking energy: -112.796 Base-Backbone interact. energy: -1.093 local terms energy: -104.625445 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -26.927 Dist. restrs. and SS energy: 18.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -589.775627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.775627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.038658 (E_RNA) where: Base-Base interactions energy: -433.076 where: short stacking energy: -167.367 Base-Backbone interact. energy: -0.483 local terms energy: -156.479345 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -594.950453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.950453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.527689 (E_RNA) where: Base-Base interactions energy: -426.914 where: short stacking energy: -166.206 Base-Backbone interact. energy: -0.000 local terms energy: -168.613083 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -549.985332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.985332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.082966 (E_RNA) where: Base-Base interactions energy: -405.582 where: short stacking energy: -154.204 Base-Backbone interact. energy: -0.252 local terms energy: -148.249328 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -42.561 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -536.381018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.381018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.542481 (E_RNA) where: Base-Base interactions energy: -395.112 where: short stacking energy: -153.389 Base-Backbone interact. energy: -0.343 local terms energy: -147.087787 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -43.831 Dist. restrs. and SS energy: 6.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -503.156397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.156397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.224923 (E_RNA) where: Base-Base interactions energy: -371.673 where: short stacking energy: -134.741 Base-Backbone interact. energy: -0.519 local terms energy: -136.032759 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -35.273 Dist. restrs. and SS energy: 5.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -486.913287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.913287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.013581 (E_RNA) where: Base-Base interactions energy: -347.333 where: short stacking energy: -129.447 Base-Backbone interact. energy: -0.173 local terms energy: -145.991838 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: 5.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -475.296715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.296715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.293454 (E_RNA) where: Base-Base interactions energy: -343.090 where: short stacking energy: -125.080 Base-Backbone interact. energy: -0.363 local terms energy: -133.840063 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -34.817 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -436.683569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.683569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.961269 (E_RNA) where: Base-Base interactions energy: -313.812 where: short stacking energy: -110.941 Base-Backbone interact. energy: -0.195 local terms energy: -127.954667 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -25.360 Dist. restrs. and SS energy: 5.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -393.289349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.289349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.842336 (E_RNA) where: Base-Base interactions energy: -307.410 where: short stacking energy: -115.964 Base-Backbone interact. energy: -1.121 local terms energy: -102.310781 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -31.758 Dist. restrs. and SS energy: 17.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -407.709404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.709404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.944253 (E_RNA) where: Base-Base interactions energy: -308.221 where: short stacking energy: -107.318 Base-Backbone interact. energy: 1.256 local terms energy: -108.979682 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -28.828 Dist. restrs. and SS energy: 8.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -578.989691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.989691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.218277 (E_RNA) where: Base-Base interactions energy: -418.099 where: short stacking energy: -157.177 Base-Backbone interact. energy: -0.274 local terms energy: -162.029535 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -32.593 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -45.384 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -603.091502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.091502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.169269 (E_RNA) where: Base-Base interactions energy: -443.117 where: short stacking energy: -167.580 Base-Backbone interact. energy: -0.001 local terms energy: -160.050824 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -52.242 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -543.845375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.845375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.863055 (E_RNA) where: Base-Base interactions energy: -405.916 where: short stacking energy: -148.234 Base-Backbone interact. energy: -0.252 local terms energy: -140.695037 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -540.719914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.719914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.841350 (E_RNA) where: Base-Base interactions energy: -408.014 where: short stacking energy: -151.236 Base-Backbone interact. energy: -0.142 local terms energy: -132.684868 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -43.282 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -522.119682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.119682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.864173 (E_RNA) where: Base-Base interactions energy: -392.828 where: short stacking energy: -146.019 Base-Backbone interact. energy: 0.370 local terms energy: -132.406441 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -487.740216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.740216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.849512 (E_RNA) where: Base-Base interactions energy: -361.109 where: short stacking energy: -140.765 Base-Backbone interact. energy: -0.106 local terms energy: -134.589381 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -37.381 Dist. restrs. and SS energy: 7.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -471.708664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.708664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.181569 (E_RNA) where: Base-Base interactions energy: -356.898 where: short stacking energy: -131.646 Base-Backbone interact. energy: 1.147 local terms energy: -120.430568 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -32.846 Dist. restrs. and SS energy: 4.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -427.873563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.873563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.448858 (E_RNA) where: Base-Base interactions energy: -314.921 where: short stacking energy: -111.986 Base-Backbone interact. energy: -1.043 local terms energy: -120.484661 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -28.712 Dist. restrs. and SS energy: 8.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -444.159327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.159327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.239204 (E_RNA) where: Base-Base interactions energy: -330.548 where: short stacking energy: -115.529 Base-Backbone interact. energy: -0.133 local terms energy: -117.558238 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -31.046 Dist. restrs. and SS energy: 4.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -377.065951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.065951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.574292 (E_RNA) where: Base-Base interactions energy: -287.639 where: short stacking energy: -108.081 Base-Backbone interact. energy: -0.817 local terms energy: -96.496668 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -11.994 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -28.951 Dist. restrs. and SS energy: 6.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -606.479236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.479236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.722280 (E_RNA) where: Base-Base interactions energy: -447.800 where: short stacking energy: -175.772 Base-Backbone interact. energy: -0.002 local terms energy: -158.920689 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -587.883245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.883245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.303664 (E_RNA) where: Base-Base interactions energy: -425.019 where: short stacking energy: -157.328 Base-Backbone interact. energy: -0.174 local terms energy: -163.354972 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -44.410 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -552.466915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.466915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.957607 (E_RNA) where: Base-Base interactions energy: -391.328 where: short stacking energy: -145.696 Base-Backbone interact. energy: -0.038 local terms energy: -162.591901 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -41.892 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -532.708733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.708733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.341788 (E_RNA) where: Base-Base interactions energy: -391.527 where: short stacking energy: -147.580 Base-Backbone interact. energy: -0.729 local terms energy: -143.085402 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -513.049096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.049096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.300641 (E_RNA) where: Base-Base interactions energy: -377.271 where: short stacking energy: -135.016 Base-Backbone interact. energy: -0.089 local terms energy: -137.940516 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -33.107 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -504.274586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.274586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.932412 (E_RNA) where: Base-Base interactions energy: -376.058 where: short stacking energy: -131.040 Base-Backbone interact. energy: -0.203 local terms energy: -133.671876 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -36.447 Dist. restrs. and SS energy: 5.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -420.504148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.504148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.340455 (E_RNA) where: Base-Base interactions energy: -330.579 where: short stacking energy: -125.052 Base-Backbone interact. energy: -1.229 local terms energy: -100.531999 where: bonds (distance) C4'-P energy: -10.175 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -32.588 Dist. restrs. and SS energy: 11.836 (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: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -475.319276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.319276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.803774 (E_RNA) where: Base-Base interactions energy: -353.218 where: short stacking energy: -130.353 Base-Backbone interact. energy: 3.191 local terms energy: -128.777056 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -33.933 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -426.956926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.956926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.959073 (E_RNA) where: Base-Base interactions energy: -309.028 where: short stacking energy: -111.914 Base-Backbone interact. energy: -0.054 local terms energy: -124.877779 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -28.726 Dist. restrs. and SS energy: 7.002 (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: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -398.737835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.737835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.385211 (E_RNA) where: Base-Base interactions energy: -291.968 where: short stacking energy: -105.545 Base-Backbone interact. energy: -0.685 local terms energy: -114.731774 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -27.996 Dist. restrs. and SS energy: 8.647 (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: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -607.935201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.935201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.139642 (E_RNA) where: Base-Base interactions energy: -441.151 where: short stacking energy: -166.194 Base-Backbone interact. energy: -0.279 local terms energy: -166.709391 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -575.808411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.808411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.222144 (E_RNA) where: Base-Base interactions energy: -420.150 where: short stacking energy: -161.967 Base-Backbone interact. energy: -0.596 local terms energy: -155.650597 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -544.720096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.720096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.999024 (E_RNA) where: Base-Base interactions energy: -400.574 where: short stacking energy: -148.346 Base-Backbone interact. energy: -0.093 local terms energy: -144.331385 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -43.404 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -518.913142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.913142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.085387 (E_RNA) where: Base-Base interactions energy: -381.857 where: short stacking energy: -140.279 Base-Backbone interact. energy: -0.463 local terms energy: -138.764901 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -532.879911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.879911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.552587 (E_RNA) where: Base-Base interactions energy: -401.601 where: short stacking energy: -147.675 Base-Backbone interact. energy: -0.939 local terms energy: -132.011920 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -509.191620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.191620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.580630 (E_RNA) where: Base-Base interactions energy: -386.868 where: short stacking energy: -137.505 Base-Backbone interact. energy: 1.150 local terms energy: -124.862490 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -421.756957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.756957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.516613 (E_RNA) where: Base-Base interactions energy: -309.480 where: short stacking energy: -114.287 Base-Backbone interact. energy: -0.595 local terms energy: -125.442061 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -34.383 Dist. restrs. and SS energy: 13.760 (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: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -473.273185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.273185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.252025 (E_RNA) where: Base-Base interactions energy: -355.530 where: short stacking energy: -126.491 Base-Backbone interact. energy: 1.279 local terms energy: -121.000989 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -32.169 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -423.061514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.061514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.969084 (E_RNA) where: Base-Base interactions energy: -318.111 where: short stacking energy: -121.657 Base-Backbone interact. energy: -0.436 local terms energy: -116.422538 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -30.205 Dist. restrs. and SS energy: 11.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -394.475540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.475540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.577779 (E_RNA) where: Base-Base interactions energy: -291.777 where: short stacking energy: -101.772 Base-Backbone interact. energy: 2.913 local terms energy: -115.713478 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -29.043 Dist. restrs. and SS energy: 10.102 (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: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -606.436923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.436923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.704773 (E_RNA) where: Base-Base interactions energy: -439.211 where: short stacking energy: -169.913 Base-Backbone interact. energy: -0.003 local terms energy: -167.490304 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -581.050122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.050122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.406220 (E_RNA) where: Base-Base interactions energy: -427.708 where: short stacking energy: -157.609 Base-Backbone interact. energy: -0.104 local terms energy: -154.129496 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -542.059923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.059923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.242057 (E_RNA) where: Base-Base interactions energy: -396.325 where: short stacking energy: -141.928 Base-Backbone interact. energy: -0.721 local terms energy: -145.196806 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -41.749 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -508.302837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.302837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.879754 (E_RNA) where: Base-Base interactions energy: -376.772 where: short stacking energy: -126.873 Base-Backbone interact. energy: -0.476 local terms energy: -134.631331 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -524.596452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.596452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.092788 (E_RNA) where: Base-Base interactions energy: -389.318 where: short stacking energy: -146.633 Base-Backbone interact. energy: -0.255 local terms energy: -137.520166 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -40.977 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -501.962650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.962650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.013772 (E_RNA) where: Base-Base interactions energy: -371.493 where: short stacking energy: -132.718 Base-Backbone interact. energy: -0.016 local terms energy: -132.505461 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -35.234 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -471.997461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.997461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.669034 (E_RNA) where: Base-Base interactions energy: -350.103 where: short stacking energy: -127.939 Base-Backbone interact. energy: -1.272 local terms energy: -127.294435 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -31.359 Dist. restrs. and SS energy: 6.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -411.103895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.103895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.866315 (E_RNA) where: Base-Base interactions energy: -303.760 where: short stacking energy: -112.201 Base-Backbone interact. energy: -1.170 local terms energy: -116.935849 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -31.322 Dist. restrs. and SS energy: 10.762 (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: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -416.877434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.877434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.761870 (E_RNA) where: Base-Base interactions energy: -300.101 where: short stacking energy: -109.412 Base-Backbone interact. energy: 4.852 local terms energy: -131.512594 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -29.547 Dist. restrs. and SS energy: 9.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -390.502512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.502512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.908854 (E_RNA) where: Base-Base interactions energy: -295.585 where: short stacking energy: -108.603 Base-Backbone interact. energy: -0.896 local terms energy: -104.488452 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -27.130 Dist. restrs. and SS energy: 9.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -603.655875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.655875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.775167 (E_RNA) where: Base-Base interactions energy: -433.001 where: short stacking energy: -164.201 Base-Backbone interact. energy: 0.213 local terms energy: -170.987273 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -584.052088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.052088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.668430 (E_RNA) where: Base-Base interactions energy: -423.786 where: short stacking energy: -158.286 Base-Backbone interact. energy: -0.065 local terms energy: -161.018092 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -551.037235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.037235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.894880 (E_RNA) where: Base-Base interactions energy: -396.216 where: short stacking energy: -142.822 Base-Backbone interact. energy: -0.009 local terms energy: -155.669199 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -42.541 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -550.602027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.602027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.377352 (E_RNA) where: Base-Base interactions energy: -412.408 where: short stacking energy: -151.107 Base-Backbone interact. energy: -0.418 local terms energy: -138.551098 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -501.859662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.859662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.299102 (E_RNA) where: Base-Base interactions energy: -374.590 where: short stacking energy: -137.799 Base-Backbone interact. energy: -1.311 local terms energy: -129.398170 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -482.004626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.004626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.405134 (E_RNA) where: Base-Base interactions energy: -359.357 where: short stacking energy: -121.574 Base-Backbone interact. energy: -0.276 local terms energy: -123.771372 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -32.211 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -498.697667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.697667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.486353 (E_RNA) where: Base-Base interactions energy: -366.863 where: short stacking energy: -130.344 Base-Backbone interact. energy: 0.098 local terms energy: -132.721559 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -427.559433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.559433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.912838 (E_RNA) where: Base-Base interactions energy: -324.153 where: short stacking energy: -122.127 Base-Backbone interact. energy: 0.646 local terms energy: -115.405842 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -29.047 Dist. restrs. and SS energy: 11.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -409.304520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.304520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.813821 (E_RNA) where: Base-Base interactions energy: -323.021 where: short stacking energy: -122.589 Base-Backbone interact. energy: -1.251 local terms energy: -92.541906 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -29.053 Dist. restrs. and SS energy: 7.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -400.924619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.924619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.297793 (E_RNA) where: Base-Base interactions energy: -297.955 where: short stacking energy: -100.018 Base-Backbone interact. energy: 3.682 local terms energy: -114.024507 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -25.262 Dist. restrs. and SS energy: 7.373 (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: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -590.689498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.689498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.755551 (E_RNA) where: Base-Base interactions energy: -432.540 where: short stacking energy: -163.853 Base-Backbone interact. energy: -0.137 local terms energy: -159.307806 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -46.940 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -592.897553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.897553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.468945 (E_RNA) where: Base-Base interactions energy: -433.804 where: short stacking energy: -164.016 Base-Backbone interact. energy: -0.002 local terms energy: -159.663092 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -545.588511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.588511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.611080 (E_RNA) where: Base-Base interactions energy: -400.696 where: short stacking energy: -150.117 Base-Backbone interact. energy: -0.143 local terms energy: -145.771693 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -522.264101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.264101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.278329 (E_RNA) where: Base-Base interactions energy: -381.601 where: short stacking energy: -140.035 Base-Backbone interact. energy: -0.023 local terms energy: -141.654316 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -43.504 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -499.278123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.278123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.163188 (E_RNA) where: Base-Base interactions energy: -370.117 where: short stacking energy: -125.053 Base-Backbone interact. energy: -0.932 local terms energy: -131.990008 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -34.162 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.876 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -477.494546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.494546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.544124 (E_RNA) where: Base-Base interactions energy: -349.167 where: short stacking energy: -121.340 Base-Backbone interact. energy: 4.317 local terms energy: -136.694609 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: 4.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -488.276080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.276080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.456739 (E_RNA) where: Base-Base interactions energy: -364.317 where: short stacking energy: -127.589 Base-Backbone interact. energy: 3.429 local terms energy: -129.568041 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -32.757 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -405.013273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.013273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.451737 (E_RNA) where: Base-Base interactions energy: -310.647 where: short stacking energy: -109.024 Base-Backbone interact. energy: 0.842 local terms energy: -108.647077 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -22.290 Dist. restrs. and SS energy: 13.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -407.854435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.854435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.958053 (E_RNA) where: Base-Base interactions energy: -307.908 where: short stacking energy: -101.735 Base-Backbone interact. energy: 2.369 local terms energy: -113.419132 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -23.088 Dist. restrs. and SS energy: 11.104 (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: 36 Temperature: 1.350000 Total energy: -400.672918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.672918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.437472 (E_RNA) where: Base-Base interactions energy: -302.069 where: short stacking energy: -110.801 Base-Backbone interact. energy: -1.001 local terms energy: -112.367605 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -30.678 Dist. restrs. and SS energy: 14.765 (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: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -584.845956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.845956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.175791 (E_RNA) where: Base-Base interactions energy: -422.517 where: short stacking energy: -159.447 Base-Backbone interact. energy: -0.223 local terms energy: -163.173653 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -601.096863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.096863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.121988 (E_RNA) where: Base-Base interactions energy: -434.810 where: short stacking energy: -165.975 Base-Backbone interact. energy: -0.281 local terms energy: -166.031470 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -540.215538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.215538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.835770 (E_RNA) where: Base-Base interactions energy: -395.632 where: short stacking energy: -143.395 Base-Backbone interact. energy: -0.148 local terms energy: -145.054962 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -45.595 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -513.139056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.139056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.737250 (E_RNA) where: Base-Base interactions energy: -375.905 where: short stacking energy: -141.071 Base-Backbone interact. energy: -0.365 local terms energy: -138.759620 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -518.892052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.892052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.519917 (E_RNA) where: Base-Base interactions energy: -378.193 where: short stacking energy: -146.191 Base-Backbone interact. energy: -0.083 local terms energy: -146.243888 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: 5.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -493.884255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.884255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.529221 (E_RNA) where: Base-Base interactions energy: -369.895 where: short stacking energy: -133.721 Base-Backbone interact. energy: 1.905 local terms energy: -131.538869 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -36.244 Dist. restrs. and SS energy: 5.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -456.958664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.958664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.496106 (E_RNA) where: Base-Base interactions energy: -342.818 where: short stacking energy: -132.177 Base-Backbone interact. energy: 0.962 local terms energy: -126.640145 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -33.872 Dist. restrs. and SS energy: 11.537 (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: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -381.089102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.089102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.199933 (E_RNA) where: Base-Base interactions energy: -270.647 where: short stacking energy: -107.060 Base-Backbone interact. energy: 0.200 local terms energy: -125.752499 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -28.817 Dist. restrs. and SS energy: 15.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -402.814465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.814465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.919350 (E_RNA) where: Base-Base interactions energy: -307.160 where: short stacking energy: -104.318 Base-Backbone interact. energy: 1.897 local terms energy: -106.655658 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -24.882 Dist. restrs. and SS energy: 9.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -404.165859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.165859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.745170 (E_RNA) where: Base-Base interactions energy: -296.042 where: short stacking energy: -111.879 Base-Backbone interact. energy: 4.831 local terms energy: -117.533594 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -29.211 Dist. restrs. and SS energy: 4.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -602.159036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.159036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.294896 (E_RNA) where: Base-Base interactions energy: -431.504 where: short stacking energy: -165.077 Base-Backbone interact. energy: -0.000 local terms energy: -170.790848 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -576.873989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.873989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.982513 (E_RNA) where: Base-Base interactions energy: -417.464 where: short stacking energy: -155.042 Base-Backbone interact. energy: -0.294 local terms energy: -159.224520 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -549.355132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.355132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.508784 (E_RNA) where: Base-Base interactions energy: -392.021 where: short stacking energy: -145.530 Base-Backbone interact. energy: 0.135 local terms energy: -158.622859 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -43.532 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -521.078491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.078491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.410146 (E_RNA) where: Base-Base interactions energy: -389.855 where: short stacking energy: -142.769 Base-Backbone interact. energy: -0.464 local terms energy: -133.091410 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -533.649140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.649140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.296409 (E_RNA) where: Base-Base interactions energy: -398.807 where: short stacking energy: -147.645 Base-Backbone interact. energy: -0.005 local terms energy: -138.484572 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -41.407 Dist. restrs. and SS energy: 3.647 (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: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -509.485119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.485119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.350699 (E_RNA) where: Base-Base interactions energy: -384.042 where: short stacking energy: -136.888 Base-Backbone interact. energy: -0.432 local terms energy: -125.876586 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -33.594 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -464.340295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.340295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.440861 (E_RNA) where: Base-Base interactions energy: -342.559 where: short stacking energy: -124.443 Base-Backbone interact. energy: 5.966 local terms energy: -130.847870 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -393.068205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.068205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.767927 (E_RNA) where: Base-Base interactions energy: -304.111 where: short stacking energy: -110.053 Base-Backbone interact. energy: -0.445 local terms energy: -98.211869 where: bonds (distance) C4'-P energy: -13.532 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -28.397 Dist. restrs. and SS energy: 9.700 (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: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -414.528525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.528525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.818549 (E_RNA) where: Base-Base interactions energy: -304.418 where: short stacking energy: -102.496 Base-Backbone interact. energy: 1.202 local terms energy: -115.602542 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -26.651 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -411.488006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.488006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.550401 (E_RNA) where: Base-Base interactions energy: -304.392 where: short stacking energy: -104.326 Base-Backbone interact. energy: 3.259 local terms energy: -115.418070 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -25.731 Dist. restrs. and SS energy: 5.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -602.945042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.945042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.221234 (E_RNA) where: Base-Base interactions energy: -434.639 where: short stacking energy: -167.566 Base-Backbone interact. energy: -0.006 local terms energy: -168.575297 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -52.166 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -588.654551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.654551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.163503 (E_RNA) where: Base-Base interactions energy: -435.249 where: short stacking energy: -167.470 Base-Backbone interact. energy: -0.039 local terms energy: -154.374194 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -546.483757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.483757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.831060 (E_RNA) where: Base-Base interactions energy: -412.145 where: short stacking energy: -147.370 Base-Backbone interact. energy: -0.223 local terms energy: -134.463106 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -541.134980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.134980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.901228 (E_RNA) where: Base-Base interactions energy: -409.880 where: short stacking energy: -155.127 Base-Backbone interact. energy: -0.004 local terms energy: -135.017127 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 3.766 (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: 39 Temperature: 1.100000 Total energy: -502.898528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.898528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.506027 (E_RNA) where: Base-Base interactions energy: -365.484 where: short stacking energy: -123.745 Base-Backbone interact. energy: -0.403 local terms energy: -139.619227 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -36.473 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -519.793379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.793379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.731589 (E_RNA) where: Base-Base interactions energy: -393.252 where: short stacking energy: -129.650 Base-Backbone interact. energy: 0.583 local terms energy: -128.062593 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -469.191669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.191669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.466939 (E_RNA) where: Base-Base interactions energy: -352.961 where: short stacking energy: -126.574 Base-Backbone interact. energy: -1.668 local terms energy: -120.838136 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 6.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -402.196862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.196862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.992961 (E_RNA) where: Base-Base interactions energy: -302.900 where: short stacking energy: -114.323 Base-Backbone interact. energy: 0.127 local terms energy: -115.220365 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -25.557 Dist. restrs. and SS energy: 15.796 (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: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -441.433418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.433418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.784499 (E_RNA) where: Base-Base interactions energy: -328.646 where: short stacking energy: -107.819 Base-Backbone interact. energy: -0.829 local terms energy: -123.309813 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -30.757 Dist. restrs. and SS energy: 11.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -388.050198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.050198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.863116 (E_RNA) where: Base-Base interactions energy: -291.819 where: short stacking energy: -113.092 Base-Backbone interact. energy: 4.671 local terms energy: -115.714893 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -26.997 Dist. restrs. and SS energy: 14.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -590.879626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.879626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.209562 (E_RNA) where: Base-Base interactions energy: -427.466 where: short stacking energy: -163.848 Base-Backbone interact. energy: -0.011 local terms energy: -163.732148 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -597.605760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.605760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.956467 (E_RNA) where: Base-Base interactions energy: -437.893 where: short stacking energy: -169.459 Base-Backbone interact. energy: -0.000 local terms energy: -160.062947 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -557.162016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.162016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.600366 (E_RNA) where: Base-Base interactions energy: -411.916 where: short stacking energy: -154.777 Base-Backbone interact. energy: -0.652 local terms energy: -145.032629 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -524.338566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.338566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.565529 (E_RNA) where: Base-Base interactions energy: -391.988 where: short stacking energy: -147.723 Base-Backbone interact. energy: -0.430 local terms energy: -136.147691 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -530.563197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.563197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.011966 (E_RNA) where: Base-Base interactions energy: -386.186 where: short stacking energy: -139.277 Base-Backbone interact. energy: -0.033 local terms energy: -145.792670 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -493.245843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.245843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.758657 (E_RNA) where: Base-Base interactions energy: -373.480 where: short stacking energy: -137.064 Base-Backbone interact. energy: 0.598 local terms energy: -122.877122 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -458.002039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.002039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.649546 (E_RNA) where: Base-Base interactions energy: -328.691 where: short stacking energy: -121.333 Base-Backbone interact. energy: -1.326 local terms energy: -133.632480 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -36.304 Dist. restrs. and SS energy: 5.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -393.130577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.130577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.268346 (E_RNA) where: Base-Base interactions energy: -289.745 where: short stacking energy: -107.948 Base-Backbone interact. energy: -0.780 local terms energy: -115.742974 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -27.681 Dist. restrs. and SS energy: 13.138 (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: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -421.923518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.923518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.318925 (E_RNA) where: Base-Base interactions energy: -307.681 where: short stacking energy: -102.833 Base-Backbone interact. energy: 0.947 local terms energy: -119.585342 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -30.996 Dist. restrs. and SS energy: 4.395 (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: 40 Temperature: 1.350000 Total energy: -394.803960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.803960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.525721 (E_RNA) where: Base-Base interactions energy: -288.271 where: short stacking energy: -105.297 Base-Backbone interact. energy: 0.130 local terms energy: -118.384654 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -27.899 Dist. restrs. and SS energy: 11.722 (S_DIST_RNA) chem. 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: -593.488520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.488520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.838733 (E_RNA) where: Base-Base interactions energy: -422.560 where: short stacking energy: -167.946 Base-Backbone interact. energy: -0.593 local terms energy: -170.776890 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -52.259 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -596.987517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.987517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.152132 (E_RNA) where: Base-Base interactions energy: -432.968 where: short stacking energy: -164.132 Base-Backbone interact. energy: -0.001 local terms energy: -164.183542 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -553.330481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.330481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.338094 (E_RNA) where: Base-Base interactions energy: -406.390 where: short stacking energy: -149.042 Base-Backbone interact. energy: -0.539 local terms energy: -147.408647 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -532.176001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.176001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.059462 (E_RNA) where: Base-Base interactions energy: -395.866 where: short stacking energy: -141.543 Base-Backbone interact. energy: 0.726 local terms energy: -137.918531 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -40.924 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -513.838137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.838137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.595930 (E_RNA) where: Base-Base interactions energy: -389.720 where: short stacking energy: -139.632 Base-Backbone interact. energy: -0.212 local terms energy: -125.664031 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -42.337 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -501.713301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.713301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.091334 (E_RNA) where: Base-Base interactions energy: -374.901 where: short stacking energy: -138.277 Base-Backbone interact. energy: 0.241 local terms energy: -129.431621 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -454.110503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.110503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.765171 (E_RNA) where: Base-Base interactions energy: -341.257 where: short stacking energy: -118.738 Base-Backbone interact. energy: -0.232 local terms energy: -117.276784 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -31.966 Dist. restrs. and SS energy: 4.655 (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: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -421.159399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.159399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.087086 (E_RNA) where: Base-Base interactions energy: -305.004 where: short stacking energy: -112.950 Base-Backbone interact. energy: -0.382 local terms energy: -123.700580 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -26.383 Dist. restrs. and SS energy: 7.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -391.050831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.050831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.120181 (E_RNA) where: Base-Base interactions energy: -289.490 where: short stacking energy: -107.601 Base-Backbone interact. energy: -0.648 local terms energy: -109.982054 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -27.838 Dist. restrs. and SS energy: 9.069 (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: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -379.334127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.334127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.868331 (E_RNA) where: Base-Base interactions energy: -292.544 where: short stacking energy: -92.663 Base-Backbone interact. energy: 4.841 local terms energy: -102.165797 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -23.382 Dist. restrs. and SS energy: 10.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -599.492819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.492819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.078152 (E_RNA) where: Base-Base interactions energy: -431.394 where: short stacking energy: -167.438 Base-Backbone interact. energy: -0.585 local terms energy: -168.099113 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -591.930262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.930262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.325591 (E_RNA) where: Base-Base interactions energy: -431.814 where: short stacking energy: -166.266 Base-Backbone interact. energy: -0.008 local terms energy: -160.503346 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -563.892979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.892979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.386774 (E_RNA) where: Base-Base interactions energy: -422.201 where: short stacking energy: -160.840 Base-Backbone interact. energy: -0.336 local terms energy: -141.850148 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -43.860 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -539.691257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.691257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.003684 (E_RNA) where: Base-Base interactions energy: -402.013 where: short stacking energy: -139.985 Base-Backbone interact. energy: 2.725 local terms energy: -140.716350 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -509.179622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.179622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.761279 (E_RNA) where: Base-Base interactions energy: -371.669 where: short stacking energy: -140.416 Base-Backbone interact. energy: -0.163 local terms energy: -142.928906 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -42.799 Dist. restrs. and SS energy: 5.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -501.630311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.630311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.688950 (E_RNA) where: Base-Base interactions energy: -377.550 where: short stacking energy: -132.413 Base-Backbone interact. energy: 0.772 local terms energy: -126.911381 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -36.114 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -466.118994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.118994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.766856 (E_RNA) where: Base-Base interactions energy: -350.553 where: short stacking energy: -127.552 Base-Backbone interact. energy: -1.846 local terms energy: -117.367765 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -29.478 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -419.382975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.382975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.853714 (E_RNA) where: Base-Base interactions energy: -308.343 where: short stacking energy: -114.784 Base-Backbone interact. energy: 3.460 local terms energy: -118.970471 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -29.205 Dist. restrs. and SS energy: 4.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -393.361191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.361191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.029361 (E_RNA) where: Base-Base interactions energy: -298.980 where: short stacking energy: -113.065 Base-Backbone interact. energy: 2.139 local terms energy: -105.187942 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -27.752 Dist. restrs. and SS energy: 8.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -402.168767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.168767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.870706 (E_RNA) where: Base-Base interactions energy: -305.717 where: short stacking energy: -114.346 Base-Backbone interact. energy: 1.502 local terms energy: -112.655090 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 14.702 (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: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -599.319308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.319308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.479989 (E_RNA) where: Base-Base interactions energy: -429.428 where: short stacking energy: -162.721 Base-Backbone interact. energy: -0.000 local terms energy: -170.051377 where: bonds (distance) C4'-P energy: -33.236 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -590.998402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.998402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.049179 (E_RNA) where: Base-Base interactions energy: -430.829 where: short stacking energy: -165.868 Base-Backbone interact. energy: -0.041 local terms energy: -160.465128 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -564.921864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.921864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.921864 (E_RNA) where: Base-Base interactions energy: -418.833 where: short stacking energy: -158.073 Base-Backbone interact. energy: -0.298 local terms energy: -145.790717 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -43.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -550.998253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.998253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.572962 (E_RNA) where: Base-Base interactions energy: -406.013 where: short stacking energy: -148.927 Base-Backbone interact. energy: -0.310 local terms energy: -145.250300 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -40.787 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -515.907731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.907731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.045761 (E_RNA) where: Base-Base interactions energy: -374.861 where: short stacking energy: -144.978 Base-Backbone interact. energy: -0.069 local terms energy: -144.116116 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -40.971 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -490.923063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.923063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.271240 (E_RNA) where: Base-Base interactions energy: -376.723 where: short stacking energy: -134.739 Base-Backbone interact. energy: -0.312 local terms energy: -115.235779 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -33.288 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -470.181597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.181597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.973834 (E_RNA) where: Base-Base interactions energy: -342.508 where: short stacking energy: -107.746 Base-Backbone interact. energy: -0.187 local terms energy: -133.278987 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -28.105 Dist. restrs. and SS energy: 5.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -421.945451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.945451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.759857 (E_RNA) where: Base-Base interactions energy: -319.432 where: short stacking energy: -117.746 Base-Backbone interact. energy: 0.496 local terms energy: -111.824184 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -33.992 Dist. restrs. and SS energy: 8.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -360.931900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.931900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.345267 (E_RNA) where: Base-Base interactions energy: -267.678 where: short stacking energy: -105.810 Base-Backbone interact. energy: 0.363 local terms energy: -105.030194 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -23.695 Dist. restrs. and SS energy: 11.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -390.988846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.988846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.504376 (E_RNA) where: Base-Base interactions energy: -292.866 where: short stacking energy: -107.827 Base-Backbone interact. energy: 0.478 local terms energy: -115.116791 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -24.001 Dist. restrs. and SS energy: 16.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -604.342164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.342164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.486921 (E_RNA) where: Base-Base interactions energy: -438.845 where: short stacking energy: -163.025 Base-Backbone interact. energy: -0.633 local terms energy: -168.141857 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.133 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -598.712288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.712288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.943078 (E_RNA) where: Base-Base interactions energy: -431.432 where: short stacking energy: -166.573 Base-Backbone interact. energy: -0.281 local terms energy: -167.229806 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -545.266746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.266746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.567238 (E_RNA) where: Base-Base interactions energy: -401.855 where: short stacking energy: -144.226 Base-Backbone interact. energy: -0.215 local terms energy: -143.497157 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -552.631252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.631252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.800124 (E_RNA) where: Base-Base interactions energy: -410.622 where: short stacking energy: -150.784 Base-Backbone interact. energy: -0.196 local terms energy: -141.982228 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -41.935 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -499.330515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.330515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.185520 (E_RNA) where: Base-Base interactions energy: -367.781 where: short stacking energy: -134.716 Base-Backbone interact. energy: -0.136 local terms energy: -135.268535 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -35.080 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -509.709529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.709529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.619513 (E_RNA) where: Base-Base interactions energy: -384.067 where: short stacking energy: -137.031 Base-Backbone interact. energy: -0.454 local terms energy: -126.098225 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -38.023 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -456.340498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.340498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.698890 (E_RNA) where: Base-Base interactions energy: -337.823 where: short stacking energy: -110.701 Base-Backbone interact. energy: -1.398 local terms energy: -123.478124 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -30.248 Dist. restrs. and SS energy: 6.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -433.154532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.154532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.072638 (E_RNA) where: Base-Base interactions energy: -327.321 where: short stacking energy: -113.515 Base-Backbone interact. energy: 2.110 local terms energy: -115.860967 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -27.290 Dist. restrs. and SS energy: 7.918 (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: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -410.533421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.533421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.924354 (E_RNA) where: Base-Base interactions energy: -301.469 where: short stacking energy: -115.592 Base-Backbone interact. energy: -1.080 local terms energy: -120.375165 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -29.169 Dist. restrs. and SS energy: 12.391 (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: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -373.777484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.777484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.040006 (E_RNA) where: Base-Base interactions energy: -288.506 where: short stacking energy: -95.527 Base-Backbone interact. energy: -1.000 local terms energy: -93.533730 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -13.332 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -26.880 Dist. restrs. and SS energy: 9.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -599.901718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.901718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.070169 (E_RNA) where: Base-Base interactions energy: -431.982 where: short stacking energy: -162.121 Base-Backbone interact. energy: -0.605 local terms energy: -167.757015 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -598.779286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.779286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.463941 (E_RNA) where: Base-Base interactions energy: -438.162 where: short stacking energy: -168.801 Base-Backbone interact. energy: -0.001 local terms energy: -161.301467 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -557.406025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.406025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.756100 (E_RNA) where: Base-Base interactions energy: -411.752 where: short stacking energy: -148.800 Base-Backbone interact. energy: 0.159 local terms energy: -146.163154 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -42.056 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -568.028563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.028563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.275076 (E_RNA) where: Base-Base interactions energy: -418.418 where: short stacking energy: -157.411 Base-Backbone interact. energy: -0.220 local terms energy: -149.636516 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -505.895849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.895849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.284037 (E_RNA) where: Base-Base interactions energy: -373.496 where: short stacking energy: -134.655 Base-Backbone interact. energy: 0.159 local terms energy: -133.947403 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -35.010 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -509.077127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.077127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.112900 (E_RNA) where: Base-Base interactions energy: -376.548 where: short stacking energy: -134.270 Base-Backbone interact. energy: -0.602 local terms energy: -135.962782 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: 4.036 (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: 45 Temperature: 1.200000 Total energy: -460.234186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.234186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.967534 (E_RNA) where: Base-Base interactions energy: -333.798 where: short stacking energy: -121.366 Base-Backbone interact. energy: -0.410 local terms energy: -133.759042 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -29.515 Dist. restrs. and SS energy: 7.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -428.481228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.481228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.825352 (E_RNA) where: Base-Base interactions energy: -309.177 where: short stacking energy: -121.143 Base-Backbone interact. energy: -1.478 local terms energy: -131.170641 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -32.504 Dist. restrs. and SS energy: 13.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -395.643528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.643528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.212504 (E_RNA) where: Base-Base interactions energy: -280.503 where: short stacking energy: -105.872 Base-Backbone interact. energy: -0.712 local terms energy: -127.997834 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -28.876 Dist. restrs. and SS energy: 13.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -421.053464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.053464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.686048 (E_RNA) where: Base-Base interactions energy: -321.523 where: short stacking energy: -119.471 Base-Backbone interact. energy: -0.435 local terms energy: -107.728183 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -27.798 Dist. restrs. and SS energy: 8.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -601.763442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.763442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.858191 (E_RNA) where: Base-Base interactions energy: -429.809 where: short stacking energy: -162.348 Base-Backbone interact. energy: -0.239 local terms energy: -172.082327 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -589.589491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.589491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.897542 (E_RNA) where: Base-Base interactions energy: -427.610 where: short stacking energy: -164.185 Base-Backbone interact. energy: -0.012 local terms energy: -162.275896 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -571.216255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.216255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.069934 (E_RNA) where: Base-Base interactions energy: -425.354 where: short stacking energy: -156.943 Base-Backbone interact. energy: -0.312 local terms energy: -146.403442 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -538.208519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.208519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.323558 (E_RNA) where: Base-Base interactions energy: -398.120 where: short stacking energy: -146.595 Base-Backbone interact. energy: -0.566 local terms energy: -144.637996 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -41.764 Dist. restrs. and SS energy: 5.115 (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: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -513.296105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.296105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.648446 (E_RNA) where: Base-Base interactions energy: -380.698 where: short stacking energy: -137.871 Base-Backbone interact. energy: -0.402 local terms energy: -134.547865 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -39.559 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -506.904015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.904015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.095639 (E_RNA) where: Base-Base interactions energy: -371.174 where: short stacking energy: -137.728 Base-Backbone interact. energy: -0.670 local terms energy: -137.251957 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -35.052 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -451.540528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.540528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.429421 (E_RNA) where: Base-Base interactions energy: -331.550 where: short stacking energy: -121.708 Base-Backbone interact. energy: 2.605 local terms energy: -128.483873 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -27.076 Dist. restrs. and SS energy: 5.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -421.827932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.827932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.500216 (E_RNA) where: Base-Base interactions energy: -311.539 where: short stacking energy: -119.644 Base-Backbone interact. energy: -1.049 local terms energy: -124.912484 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -31.826 Dist. restrs. and SS energy: 15.672 (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: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -418.110015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.110015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.730794 (E_RNA) where: Base-Base interactions energy: -312.549 where: short stacking energy: -110.144 Base-Backbone interact. energy: 0.051 local terms energy: -113.718734 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -31.287 Dist. restrs. and SS energy: 7.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -386.483654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.483654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.194833 (E_RNA) where: Base-Base interactions energy: -290.408 where: short stacking energy: -103.956 Base-Backbone interact. energy: -1.202 local terms energy: -108.584521 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -25.288 Dist. restrs. and SS energy: 13.711 (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: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -601.540684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.540684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.014931 (E_RNA) where: Base-Base interactions energy: -445.299 where: short stacking energy: -172.242 Base-Backbone interact. energy: -0.001 local terms energy: -156.714805 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -574.074331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.074331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.601610 (E_RNA) where: Base-Base interactions energy: -421.665 where: short stacking energy: -155.970 Base-Backbone interact. energy: -0.795 local terms energy: -152.142179 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -597.494529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.494529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.091737 (E_RNA) where: Base-Base interactions energy: -442.368 where: short stacking energy: -167.085 Base-Backbone interact. energy: -0.043 local terms energy: -155.681465 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -536.593200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.593200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.440644 (E_RNA) where: Base-Base interactions energy: -399.667 where: short stacking energy: -146.784 Base-Backbone interact. energy: -0.535 local terms energy: -139.237829 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 2.847 (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: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -513.506044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.506044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.739769 (E_RNA) where: Base-Base interactions energy: -369.396 where: short stacking energy: -128.104 Base-Backbone interact. energy: -0.581 local terms energy: -144.762011 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -39.582 Dist. restrs. and SS energy: 1.234 (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: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -446.983845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.983845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.421686 (E_RNA) where: Base-Base interactions energy: -330.662 where: short stacking energy: -104.897 Base-Backbone interact. energy: -0.355 local terms energy: -122.403958 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -27.469 Dist. restrs. and SS energy: 6.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -488.588196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.588196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.624276 (E_RNA) where: Base-Base interactions energy: -359.802 where: short stacking energy: -130.852 Base-Backbone interact. energy: 0.586 local terms energy: -131.407899 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -34.431 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -433.265512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.265512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.771593 (E_RNA) where: Base-Base interactions energy: -320.106 where: short stacking energy: -118.429 Base-Backbone interact. energy: -0.771 local terms energy: -120.894565 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -33.827 Dist. restrs. and SS energy: 8.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -422.102822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.102822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.881341 (E_RNA) where: Base-Base interactions energy: -318.799 where: short stacking energy: -121.125 Base-Backbone interact. energy: 0.875 local terms energy: -115.957628 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -32.498 Dist. restrs. and SS energy: 11.779 (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: 47 Temperature: 1.350000 Total energy: -400.977790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.977790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.954487 (E_RNA) where: Base-Base interactions energy: -295.065 where: short stacking energy: -103.271 Base-Backbone interact. energy: -1.191 local terms energy: -118.698336 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -21.981 Dist. restrs. and SS energy: 13.977 (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: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -603.444159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.444159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.713076 (E_RNA) where: Base-Base interactions energy: -443.252 where: short stacking energy: -165.444 Base-Backbone interact. energy: -0.022 local terms energy: -161.564076 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -572.884762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.884762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.266327 (E_RNA) where: Base-Base interactions energy: -414.002 where: short stacking energy: -152.921 Base-Backbone interact. energy: -0.210 local terms energy: -159.053667 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -601.460361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.460361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.748224 (E_RNA) where: Base-Base interactions energy: -432.194 where: short stacking energy: -162.620 Base-Backbone interact. energy: -0.122 local terms energy: -169.432644 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -541.900373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.900373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.164786 (E_RNA) where: Base-Base interactions energy: -406.175 where: short stacking energy: -146.978 Base-Backbone interact. energy: -0.573 local terms energy: -135.417036 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -41.194 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -468.331948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.331948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.169776 (E_RNA) where: Base-Base interactions energy: -335.973 where: short stacking energy: -110.201 Base-Backbone interact. energy: -0.268 local terms energy: -136.929167 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -26.002 Dist. restrs. and SS energy: 4.838 (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: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -514.049870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.049870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.930347 (E_RNA) where: Base-Base interactions energy: -388.375 where: short stacking energy: -146.037 Base-Backbone interact. energy: -0.001 local terms energy: -127.553882 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -498.105282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.105282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.586734 (E_RNA) where: Base-Base interactions energy: -361.649 where: short stacking energy: -135.752 Base-Backbone interact. energy: -0.223 local terms energy: -139.714749 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 3.481 (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: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -426.519241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.519241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.050751 (E_RNA) where: Base-Base interactions energy: -311.225 where: short stacking energy: -122.513 Base-Backbone interact. energy: -1.078 local terms energy: -127.747813 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -32.304 Dist. restrs. and SS energy: 13.532 (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: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -439.896120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.896120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.977865 (E_RNA) where: Base-Base interactions energy: -321.269 where: short stacking energy: -121.380 Base-Backbone interact. energy: -0.582 local terms energy: -124.127084 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -32.846 Dist. restrs. and SS energy: 6.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -412.555654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.555654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.158299 (E_RNA) where: Base-Base interactions energy: -312.578 where: short stacking energy: -108.201 Base-Backbone interact. energy: -1.004 local terms energy: -108.576081 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -24.888 Dist. restrs. and SS energy: 9.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -606.437157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.437157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.902176 (E_RNA) where: Base-Base interactions energy: -441.324 where: short stacking energy: -168.875 Base-Backbone interact. energy: -0.000 local terms energy: -165.577548 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -52.448 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -578.786371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.786371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.072405 (E_RNA) where: Base-Base interactions energy: -428.047 where: short stacking energy: -163.394 Base-Backbone interact. energy: -0.160 local terms energy: -150.864848 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -44.685 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -580.841197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.841197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.035342 (E_RNA) where: Base-Base interactions energy: -423.443 where: short stacking energy: -160.973 Base-Backbone interact. energy: -0.006 local terms energy: -157.586604 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -560.041721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.041721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.552626 (E_RNA) where: Base-Base interactions energy: -411.265 where: short stacking energy: -153.318 Base-Backbone interact. energy: -0.791 local terms energy: -148.496509 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -39.996 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -470.503949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.503949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.704585 (E_RNA) where: Base-Base interactions energy: -344.547 where: short stacking energy: -124.176 Base-Backbone interact. energy: -0.210 local terms energy: -133.947862 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -31.675 Dist. restrs. and SS energy: 8.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -496.185642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.185642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.578418 (E_RNA) where: Base-Base interactions energy: -365.310 where: short stacking energy: -134.029 Base-Backbone interact. energy: 0.201 local terms energy: -133.468720 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -497.152383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.152383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.952143 (E_RNA) where: Base-Base interactions energy: -368.803 where: short stacking energy: -137.793 Base-Backbone interact. energy: 3.709 local terms energy: -134.858165 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -33.783 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -423.388290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.388290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.948236 (E_RNA) where: Base-Base interactions energy: -312.263 where: short stacking energy: -115.834 Base-Backbone interact. energy: -0.561 local terms energy: -122.123839 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -27.184 Dist. restrs. and SS energy: 11.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -414.242648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.242648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.636420 (E_RNA) where: Base-Base interactions energy: -310.436 where: short stacking energy: -107.394 Base-Backbone interact. energy: -0.145 local terms energy: -112.055655 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -32.734 Dist. restrs. and SS energy: 8.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -406.143286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.143286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.182622 (E_RNA) where: Base-Base interactions energy: -299.421 where: short stacking energy: -100.560 Base-Backbone interact. energy: -0.393 local terms energy: -113.368647 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -23.175 Dist. restrs. and SS energy: 7.039 (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: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -609.571315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.571315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.812837 (E_RNA) where: Base-Base interactions energy: -446.700 where: short stacking energy: -171.576 Base-Backbone interact. energy: -0.003 local terms energy: -163.172787 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -586.218856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.218856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.789700 (E_RNA) where: Base-Base interactions energy: -433.611 where: short stacking energy: -167.346 Base-Backbone interact. energy: -0.502 local terms energy: -152.676997 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -44.835 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -586.943790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.943790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.253761 (E_RNA) where: Base-Base interactions energy: -426.935 where: short stacking energy: -164.765 Base-Backbone interact. energy: -0.580 local terms energy: -159.738891 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -538.965479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.965479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.513973 (E_RNA) where: Base-Base interactions energy: -390.368 where: short stacking energy: -140.674 Base-Backbone interact. energy: -0.387 local terms energy: -148.759390 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -504.199925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.199925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.538016 (E_RNA) where: Base-Base interactions energy: -364.871 where: short stacking energy: -132.092 Base-Backbone interact. energy: -0.044 local terms energy: -141.915315 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -468.287257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.287257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.818836 (E_RNA) where: Base-Base interactions energy: -343.994 where: short stacking energy: -125.384 Base-Backbone interact. energy: 0.575 local terms energy: -132.398992 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 7.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -487.109012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.109012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.815744 (E_RNA) where: Base-Base interactions energy: -370.820 where: short stacking energy: -136.050 Base-Backbone interact. energy: -0.054 local terms energy: -118.941488 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -33.019 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -417.063925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.063925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.595743 (E_RNA) where: Base-Base interactions energy: -311.925 where: short stacking energy: -111.120 Base-Backbone interact. energy: -1.388 local terms energy: -110.282684 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -13.451 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -35.919 Dist. restrs. and SS energy: 6.532 (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: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -395.925524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.925524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.186357 (E_RNA) where: Base-Base interactions energy: -285.594 where: short stacking energy: -113.053 Base-Backbone interact. energy: -0.255 local terms energy: -121.337904 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -24.382 Dist. restrs. and SS energy: 11.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -404.183861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.183861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.228558 (E_RNA) where: Base-Base interactions energy: -296.642 where: short stacking energy: -117.090 Base-Backbone interact. energy: -1.727 local terms energy: -118.859251 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: -32.806 Dist. restrs. and SS energy: 13.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -605.600819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.600819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.978993 (E_RNA) where: Base-Base interactions energy: -436.508 where: short stacking energy: -170.570 Base-Backbone interact. energy: -0.042 local terms energy: -169.428872 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -35.526 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -595.611639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.611639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.778222 (E_RNA) where: Base-Base interactions energy: -426.333 where: short stacking energy: -161.858 Base-Backbone interact. energy: -0.005 local terms energy: -169.440429 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -577.279216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.279216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.434497 (E_RNA) where: Base-Base interactions energy: -427.838 where: short stacking energy: -161.128 Base-Backbone interact. energy: -0.495 local terms energy: -149.101530 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -43.047 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -529.943169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.943169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.517481 (E_RNA) where: Base-Base interactions energy: -385.716 where: short stacking energy: -147.294 Base-Backbone interact. energy: -0.048 local terms energy: -147.752712 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 3.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -543.731286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.731286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.106596 (E_RNA) where: Base-Base interactions energy: -400.355 where: short stacking energy: -147.900 Base-Backbone interact. energy: 0.374 local terms energy: -145.125438 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -492.957309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.957309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.593920 (E_RNA) where: Base-Base interactions energy: -377.047 where: short stacking energy: -131.901 Base-Backbone interact. energy: 1.877 local terms energy: -123.423954 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -31.677 Dist. restrs. and SS energy: 5.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -454.413646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.413646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.620820 (E_RNA) where: Base-Base interactions energy: -337.428 where: short stacking energy: -113.240 Base-Backbone interact. energy: -0.111 local terms energy: -121.082196 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -28.531 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -413.284885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.284885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.644620 (E_RNA) where: Base-Base interactions energy: -305.655 where: short stacking energy: -110.132 Base-Backbone interact. energy: 2.057 local terms energy: -118.046198 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -7.881 tors. eta vs tors. theta energy: -28.585 Dist. restrs. and SS energy: 8.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -417.068601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.068601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.258042 (E_RNA) where: Base-Base interactions energy: -317.192 where: short stacking energy: -112.273 Base-Backbone interact. energy: 0.673 local terms energy: -108.738591 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -33.654 Dist. restrs. and SS energy: 8.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -408.656243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.656243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.914665 (E_RNA) where: Base-Base interactions energy: -307.165 where: short stacking energy: -109.389 Base-Backbone interact. energy: 3.710 local terms energy: -119.459862 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -29.735 Dist. restrs. and SS energy: 14.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -603.171775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.171775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.432360 (E_RNA) where: Base-Base interactions energy: -440.362 where: short stacking energy: -170.620 Base-Backbone interact. energy: -0.197 local terms energy: -162.873241 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -596.385077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.385077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.530900 (E_RNA) where: Base-Base interactions energy: -433.631 where: short stacking energy: -166.691 Base-Backbone interact. energy: -0.001 local terms energy: -162.899031 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -571.146485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.146485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.386672 (E_RNA) where: Base-Base interactions energy: -419.185 where: short stacking energy: -159.204 Base-Backbone interact. energy: -0.361 local terms energy: -151.840888 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -44.295 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -523.643892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.643892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.345061 (E_RNA) where: Base-Base interactions energy: -380.700 where: short stacking energy: -135.064 Base-Backbone interact. energy: 0.073 local terms energy: -144.717251 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 1.701 (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: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -546.657659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.657659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.469751 (E_RNA) where: Base-Base interactions energy: -400.946 where: short stacking energy: -148.192 Base-Backbone interact. energy: 0.936 local terms energy: -147.459314 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -494.170924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.170924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.481505 (E_RNA) where: Base-Base interactions energy: -355.756 where: short stacking energy: -137.216 Base-Backbone interact. energy: 0.493 local terms energy: -143.218828 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 4.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -441.620746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.620746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.425590 (E_RNA) where: Base-Base interactions energy: -324.634 where: short stacking energy: -120.823 Base-Backbone interact. energy: 0.650 local terms energy: -124.441865 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -28.847 Dist. restrs. and SS energy: 6.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -418.844033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.844033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.761838 (E_RNA) where: Base-Base interactions energy: -298.873 where: short stacking energy: -106.972 Base-Backbone interact. energy: -1.635 local terms energy: -124.254220 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -29.869 Dist. restrs. and SS energy: 5.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -422.267279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.267279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.167219 (E_RNA) where: Base-Base interactions energy: -319.688 where: short stacking energy: -120.842 Base-Backbone interact. energy: -0.525 local terms energy: -109.953905 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -29.744 Dist. restrs. and SS energy: 7.900 (S_DIST_RNA) chem. 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: -385.347122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.347122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.503391 (E_RNA) where: Base-Base interactions energy: -278.663 where: short stacking energy: -105.791 Base-Backbone interact. energy: -0.332 local terms energy: -131.578062 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -34.197 Dist. restrs. and SS energy: 25.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -599.202019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.202019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.683903 (E_RNA) where: Base-Base interactions energy: -438.628 where: short stacking energy: -165.870 Base-Backbone interact. energy: -0.575 local terms energy: -160.480459 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -609.467270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.467270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.722126 (E_RNA) where: Base-Base interactions energy: -438.456 where: short stacking energy: -168.976 Base-Backbone interact. energy: -0.001 local terms energy: -171.264862 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -53.085 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -575.629686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.629686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.322495 (E_RNA) where: Base-Base interactions energy: -418.262 where: short stacking energy: -158.547 Base-Backbone interact. energy: -0.325 local terms energy: -157.735023 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -550.758295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.758295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.143953 (E_RNA) where: Base-Base interactions energy: -409.463 where: short stacking energy: -151.207 Base-Backbone interact. energy: 2.078 local terms energy: -143.758604 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -520.770109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.770109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.791893 (E_RNA) where: Base-Base interactions energy: -385.122 where: short stacking energy: -141.623 Base-Backbone interact. energy: 0.499 local terms energy: -138.168451 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -488.313195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.313195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.330045 (E_RNA) where: Base-Base interactions energy: -364.917 where: short stacking energy: -135.892 Base-Backbone interact. energy: -0.213 local terms energy: -129.199968 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 6.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -449.853462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.853462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.672958 (E_RNA) where: Base-Base interactions energy: -329.731 where: short stacking energy: -122.344 Base-Backbone interact. energy: 0.440 local terms energy: -126.381543 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -29.255 Dist. restrs. and SS energy: 5.819 (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: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -443.174270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.174270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.902189 (E_RNA) where: Base-Base interactions energy: -321.154 where: short stacking energy: -105.862 Base-Backbone interact. energy: -1.720 local terms energy: -130.028762 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -30.555 Dist. restrs. and SS energy: 9.728 (S_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: -423.125978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.125978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.523573 (E_RNA) where: Base-Base interactions energy: -302.883 where: short stacking energy: -115.389 Base-Backbone interact. energy: 0.014 local terms energy: -126.654911 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -33.135 Dist. restrs. and SS energy: 6.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -413.616630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.616630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.369176 (E_RNA) where: Base-Base interactions energy: -313.680 where: short stacking energy: -121.910 Base-Backbone interact. energy: -0.685 local terms energy: -112.004117 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -31.916 Dist. restrs. and SS energy: 12.753 (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: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -607.541772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.541772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.948525 (E_RNA) where: Base-Base interactions energy: -443.466 where: short stacking energy: -174.884 Base-Backbone interact. energy: -0.002 local terms energy: -164.480685 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -601.594938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.594938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.795644 (E_RNA) where: Base-Base interactions energy: -434.322 where: short stacking energy: -166.264 Base-Backbone interact. energy: -0.004 local terms energy: -167.469374 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -574.911530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.911530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.240022 (E_RNA) where: Base-Base interactions energy: -420.364 where: short stacking energy: -157.062 Base-Backbone interact. energy: -0.374 local terms energy: -154.501374 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -44.247 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -539.821462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.821462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.400062 (E_RNA) where: Base-Base interactions energy: -392.683 where: short stacking energy: -136.362 Base-Backbone interact. energy: -0.459 local terms energy: -149.257934 where: bonds (distance) C4'-P energy: -33.371 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -35.435 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -526.184304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.184304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.949844 (E_RNA) where: Base-Base interactions energy: -380.553 where: short stacking energy: -144.275 Base-Backbone interact. energy: -0.380 local terms energy: -148.016958 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -488.376641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.376641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.876082 (E_RNA) where: Base-Base interactions energy: -362.195 where: short stacking energy: -128.248 Base-Backbone interact. energy: 0.845 local terms energy: -129.525498 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -32.965 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -437.664179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.664179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.737061 (E_RNA) where: Base-Base interactions energy: -310.900 where: short stacking energy: -116.848 Base-Backbone interact. energy: -0.304 local terms energy: -130.532845 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -32.395 Dist. restrs. and SS energy: 4.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -424.951696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.951696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.293090 (E_RNA) where: Base-Base interactions energy: -315.199 where: short stacking energy: -113.365 Base-Backbone interact. energy: -0.524 local terms energy: -116.569821 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -27.317 Dist. restrs. and SS energy: 7.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -452.341016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.341016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.215886 (E_RNA) where: Base-Base interactions energy: -327.857 where: short stacking energy: -123.008 Base-Backbone interact. energy: -1.483 local terms energy: -128.875255 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -32.386 Dist. restrs. and SS energy: 5.875 (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: 54 Temperature: 1.350000 Total energy: -418.013204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.013204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.697716 (E_RNA) where: Base-Base interactions energy: -317.241 where: short stacking energy: -112.926 Base-Backbone interact. energy: -0.731 local terms energy: -117.725590 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -31.899 Dist. restrs. and SS energy: 17.685 (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: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -611.144333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.144333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.311694 (E_RNA) where: Base-Base interactions energy: -442.011 where: short stacking energy: -173.274 Base-Backbone interact. energy: -0.009 local terms energy: -169.291526 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -608.245470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.245470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.656441 (E_RNA) where: Base-Base interactions energy: -446.749 where: short stacking energy: -171.863 Base-Backbone interact. energy: -0.000 local terms energy: -161.906973 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -578.322932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.322932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.779535 (E_RNA) where: Base-Base interactions energy: -424.351 where: short stacking energy: -159.833 Base-Backbone interact. energy: -0.576 local terms energy: -153.851669 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -532.767535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.767535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.736063 (E_RNA) where: Base-Base interactions energy: -388.168 where: short stacking energy: -141.115 Base-Backbone interact. energy: -1.734 local terms energy: -146.833972 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 3.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -516.614908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.614908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.090246 (E_RNA) where: Base-Base interactions energy: -378.077 where: short stacking energy: -134.674 Base-Backbone interact. energy: -0.088 local terms energy: -139.924509 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -489.276657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.276657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.378130 (E_RNA) where: Base-Base interactions energy: -367.401 where: short stacking energy: -128.413 Base-Backbone interact. energy: -0.062 local terms energy: -122.915031 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -33.255 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -448.036298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.036298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.824434 (E_RNA) where: Base-Base interactions energy: -337.658 where: short stacking energy: -120.111 Base-Backbone interact. energy: 1.483 local terms energy: -118.649469 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -31.603 Dist. restrs. and SS energy: 6.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -456.346050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.346050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.896820 (E_RNA) where: Base-Base interactions energy: -350.035 where: short stacking energy: -119.884 Base-Backbone interact. energy: 1.775 local terms energy: -113.636500 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -28.324 Dist. restrs. and SS energy: 5.551 (S_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: -418.634411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.634411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.210473 (E_RNA) where: Base-Base interactions energy: -308.590 where: short stacking energy: -117.679 Base-Backbone interact. energy: 2.046 local terms energy: -119.666764 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -27.291 Dist. restrs. and SS energy: 7.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -408.940496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.940496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.151444 (E_RNA) where: Base-Base interactions energy: -299.384 where: short stacking energy: -111.179 Base-Backbone interact. energy: -0.233 local terms energy: -121.535074 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -32.578 Dist. restrs. and SS energy: 12.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -604.586298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.586298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.754370 (E_RNA) where: Base-Base interactions energy: -434.958 where: short stacking energy: -164.491 Base-Backbone interact. energy: -0.001 local terms energy: -169.795910 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -594.637425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.637425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.722924 (E_RNA) where: Base-Base interactions energy: -436.472 where: short stacking energy: -162.994 Base-Backbone interact. energy: -0.001 local terms energy: -158.249872 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -540.233895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.233895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.357906 (E_RNA) where: Base-Base interactions energy: -409.209 where: short stacking energy: -142.054 Base-Backbone interact. energy: -0.408 local terms energy: -132.740530 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -36.518 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -568.409328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.409328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.688726 (E_RNA) where: Base-Base interactions energy: -420.468 where: short stacking energy: -161.793 Base-Backbone interact. energy: -0.262 local terms energy: -147.958041 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -44.676 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -494.861367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.861367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.558884 (E_RNA) where: Base-Base interactions energy: -370.049 where: short stacking energy: -131.247 Base-Backbone interact. energy: -0.379 local terms energy: -125.131104 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -35.350 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -509.743094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.743094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.404866 (E_RNA) where: Base-Base interactions energy: -381.858 where: short stacking energy: -145.362 Base-Backbone interact. energy: -0.436 local terms energy: -129.111334 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -462.906019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.906019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.608803 (E_RNA) where: Base-Base interactions energy: -340.824 where: short stacking energy: -119.665 Base-Backbone interact. energy: 0.035 local terms energy: -127.819597 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -34.257 Dist. restrs. and SS energy: 5.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -433.265246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.265246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.223240 (E_RNA) where: Base-Base interactions energy: -314.588 where: short stacking energy: -108.511 Base-Backbone interact. energy: -0.592 local terms energy: -123.043608 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -26.830 Dist. restrs. and SS energy: 4.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -417.339566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.339566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.319972 (E_RNA) where: Base-Base interactions energy: -313.183 where: short stacking energy: -115.218 Base-Backbone interact. energy: -0.669 local terms energy: -114.634074 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -28.226 Dist. restrs. and SS energy: 9.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -393.110921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.110921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.444215 (E_RNA) where: Base-Base interactions energy: -291.492 where: short stacking energy: -98.871 Base-Backbone interact. energy: 0.037 local terms energy: -105.988988 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -22.650 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -605.979774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.979774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.825564 (E_RNA) where: Base-Base interactions energy: -435.640 where: short stacking energy: -164.050 Base-Backbone interact. energy: -0.000 local terms energy: -171.185298 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -591.473778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.473778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.907517 (E_RNA) where: Base-Base interactions energy: -430.892 where: short stacking energy: -165.634 Base-Backbone interact. energy: -0.166 local terms energy: -161.505397 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -553.372483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.372483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.713422 (E_RNA) where: Base-Base interactions energy: -404.741 where: short stacking energy: -143.361 Base-Backbone interact. energy: -0.013 local terms energy: -150.959528 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -36.915 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -572.737123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.737123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.865617 (E_RNA) where: Base-Base interactions energy: -430.661 where: short stacking energy: -162.244 Base-Backbone interact. energy: -0.250 local terms energy: -141.954891 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -505.285564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.285564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.500580 (E_RNA) where: Base-Base interactions energy: -363.613 where: short stacking energy: -131.000 Base-Backbone interact. energy: -1.423 local terms energy: -141.464528 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -35.087 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -506.622209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.622209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.985754 (E_RNA) where: Base-Base interactions energy: -374.454 where: short stacking energy: -140.655 Base-Backbone interact. energy: -0.110 local terms energy: -134.421433 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -40.203 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -462.175327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.175327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.648562 (E_RNA) where: Base-Base interactions energy: -353.453 where: short stacking energy: -135.671 Base-Backbone interact. energy: -0.894 local terms energy: -114.302051 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -35.638 Dist. restrs. and SS energy: 6.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -438.816514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.816514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.570705 (E_RNA) where: Base-Base interactions energy: -328.856 where: short stacking energy: -108.257 Base-Backbone interact. energy: 5.010 local terms energy: -121.724691 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -29.329 Dist. restrs. and SS energy: 6.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -413.583442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.583442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.581228 (E_RNA) where: Base-Base interactions energy: -314.532 where: short stacking energy: -113.471 Base-Backbone interact. energy: -0.419 local terms energy: -111.629646 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -30.346 Dist. restrs. and SS energy: 12.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -404.014160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.014160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.718057 (E_RNA) where: Base-Base interactions energy: -302.454 where: short stacking energy: -108.938 Base-Backbone interact. energy: -0.464 local terms energy: -110.799296 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -24.873 Dist. restrs. and SS energy: 9.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -604.606537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.606537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.085727 (E_RNA) where: Base-Base interactions energy: -437.705 where: short stacking energy: -168.422 Base-Backbone interact. energy: -0.001 local terms energy: -167.380351 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -599.172068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.172068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.378199 (E_RNA) where: Base-Base interactions energy: -436.094 where: short stacking energy: -164.527 Base-Backbone interact. energy: -0.163 local terms energy: -163.121196 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -573.664369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.664369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.204951 (E_RNA) where: Base-Base interactions energy: -420.264 where: short stacking energy: -154.890 Base-Backbone interact. energy: -0.279 local terms energy: -153.661652 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -46.084 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -550.766593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.766593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.824039 (E_RNA) where: Base-Base interactions energy: -395.785 where: short stacking energy: -141.547 Base-Backbone interact. energy: -1.372 local terms energy: -154.666768 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -41.820 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -502.704284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.704284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.815821 (E_RNA) where: Base-Base interactions energy: -383.216 where: short stacking energy: -138.094 Base-Backbone interact. energy: -0.335 local terms energy: -125.264620 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -33.086 Dist. restrs. and SS energy: 6.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -504.194395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.194395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.904655 (E_RNA) where: Base-Base interactions energy: -379.169 where: short stacking energy: -146.074 Base-Backbone interact. energy: -0.020 local terms energy: -128.715582 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -37.680 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -440.237755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.237755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.529525 (E_RNA) where: Base-Base interactions energy: -332.158 where: short stacking energy: -123.017 Base-Backbone interact. energy: -0.140 local terms energy: -116.231571 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -26.571 Dist. restrs. and SS energy: 8.292 (S_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: 58 Temperature: 1.250000 Total energy: -448.166830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.166830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.082026 (E_RNA) where: Base-Base interactions energy: -339.382 where: short stacking energy: -126.301 Base-Backbone interact. energy: 5.265 local terms energy: -120.965709 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -32.297 Dist. restrs. and SS energy: 6.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -400.877968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.877968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.595777 (E_RNA) where: Base-Base interactions energy: -288.038 where: short stacking energy: -103.747 Base-Backbone interact. energy: 1.724 local terms energy: -122.282123 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -27.470 Dist. restrs. and SS energy: 7.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -432.471494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.471494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.572414 (E_RNA) where: Base-Base interactions energy: -335.802 where: short stacking energy: -128.835 Base-Backbone interact. energy: -0.324 local terms energy: -110.446495 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -33.861 Dist. restrs. and SS energy: 14.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -604.429289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.429289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.632880 (E_RNA) where: Base-Base interactions energy: -437.317 where: short stacking energy: -166.695 Base-Backbone interact. energy: -0.002 local terms energy: -167.313554 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -595.521938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.521938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.743148 (E_RNA) where: Base-Base interactions energy: -436.509 where: short stacking energy: -167.823 Base-Backbone interact. energy: -0.004 local terms energy: -159.229596 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -584.081994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.081994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.285547 (E_RNA) where: Base-Base interactions energy: -430.471 where: short stacking energy: -162.661 Base-Backbone interact. energy: -0.214 local terms energy: -153.600945 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -505.979547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.979547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.450216 (E_RNA) where: Base-Base interactions energy: -374.876 where: short stacking energy: -144.717 Base-Backbone interact. energy: -0.951 local terms energy: -138.623204 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 8.471 (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: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -545.198599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.198599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.636483 (E_RNA) where: Base-Base interactions energy: -401.280 where: short stacking energy: -147.372 Base-Backbone interact. energy: -1.264 local terms energy: -143.092361 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -512.887853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.887853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.143038 (E_RNA) where: Base-Base interactions energy: -375.232 where: short stacking energy: -135.901 Base-Backbone interact. energy: 0.015 local terms energy: -139.925788 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -40.070 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -447.761182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.761182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.991758 (E_RNA) where: Base-Base interactions energy: -345.115 where: short stacking energy: -123.807 Base-Backbone interact. energy: -1.098 local terms energy: -114.778958 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -29.622 Dist. restrs. and SS energy: 13.231 (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: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -438.714440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.714440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.628916 (E_RNA) where: Base-Base interactions energy: -330.626 where: short stacking energy: -117.884 Base-Backbone interact. energy: 0.498 local terms energy: -110.500128 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -28.995 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -394.099054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.099054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.799583 (E_RNA) where: Base-Base interactions energy: -289.601 where: short stacking energy: -96.368 Base-Backbone interact. energy: 2.038 local terms energy: -118.237051 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -22.167 Dist. restrs. and SS energy: 11.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -444.200500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.200500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.483176 (E_RNA) where: Base-Base interactions energy: -326.016 where: short stacking energy: -119.289 Base-Backbone interact. energy: -0.101 local terms energy: -124.366126 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 6.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -610.137472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.137472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.473116 (E_RNA) where: Base-Base interactions energy: -440.122 where: short stacking energy: -170.139 Base-Backbone interact. energy: -0.321 local terms energy: -170.029947 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -599.431632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.431632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.721022 (E_RNA) where: Base-Base interactions energy: -436.791 where: short stacking energy: -164.392 Base-Backbone interact. energy: -0.252 local terms energy: -162.678259 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -576.432531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.432531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.683692 (E_RNA) where: Base-Base interactions energy: -424.885 where: short stacking energy: -161.226 Base-Backbone interact. energy: -0.381 local terms energy: -151.418065 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -44.014 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -512.578756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.578756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.798992 (E_RNA) where: Base-Base interactions energy: -392.986 where: short stacking energy: -135.260 Base-Backbone interact. energy: 1.357 local terms energy: -126.170197 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -34.243 Dist. restrs. and SS energy: 5.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -536.773215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.773215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.272802 (E_RNA) where: Base-Base interactions energy: -402.873 where: short stacking energy: -143.515 Base-Backbone interact. energy: -0.497 local terms energy: -133.903272 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -39.518 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -513.154650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.154650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.531950 (E_RNA) where: Base-Base interactions energy: -376.225 where: short stacking energy: -141.928 Base-Backbone interact. energy: -0.236 local terms energy: -139.070163 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -34.725 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -446.430611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.430611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.960348 (E_RNA) where: Base-Base interactions energy: -326.241 where: short stacking energy: -104.902 Base-Backbone interact. energy: -0.384 local terms energy: -129.335778 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -28.539 Dist. restrs. and SS energy: 9.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -433.309825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.309825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.542229 (E_RNA) where: Base-Base interactions energy: -321.606 where: short stacking energy: -116.596 Base-Backbone interact. energy: 3.284 local terms energy: -119.220692 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -28.495 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -425.161667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.161667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.432929 (E_RNA) where: Base-Base interactions energy: -311.915 where: short stacking energy: -116.775 Base-Backbone interact. energy: 1.238 local terms energy: -126.756884 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -33.618 Dist. restrs. and SS energy: 12.271 (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: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -378.063121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.063121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.385812 (E_RNA) where: Base-Base interactions energy: -284.707 where: short stacking energy: -101.433 Base-Backbone interact. energy: 1.406 local terms energy: -101.084226 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -25.050 Dist. restrs. and SS energy: 6.323 (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: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -601.952298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.952298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.083054 (E_RNA) where: Base-Base interactions energy: -439.423 where: short stacking energy: -168.775 Base-Backbone interact. energy: -0.199 local terms energy: -162.460290 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -581.718982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.718982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.276562 (E_RNA) where: Base-Base interactions energy: -428.754 where: short stacking energy: -157.903 Base-Backbone interact. energy: -0.846 local terms energy: -152.676603 where: bonds (distance) C4'-P energy: -32.587 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -45.751 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -589.920825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.920825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.067611 (E_RNA) where: Base-Base interactions energy: -432.162 where: short stacking energy: -166.516 Base-Backbone interact. energy: -0.002 local terms energy: -157.903091 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -544.469906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.469906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.783925 (E_RNA) where: Base-Base interactions energy: -396.418 where: short stacking energy: -147.866 Base-Backbone interact. energy: 0.456 local terms energy: -148.822314 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -508.738200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.738200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.394175 (E_RNA) where: Base-Base interactions energy: -379.943 where: short stacking energy: -136.775 Base-Backbone interact. energy: 1.608 local terms energy: -135.058695 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -35.260 Dist. restrs. and SS energy: 4.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -521.118742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.118742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.527553 (E_RNA) where: Base-Base interactions energy: -382.017 where: short stacking energy: -143.897 Base-Backbone interact. energy: -0.071 local terms energy: -140.438947 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -452.548387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.548387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.855412 (E_RNA) where: Base-Base interactions energy: -334.299 where: short stacking energy: -113.208 Base-Backbone interact. energy: 2.720 local terms energy: -129.277067 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -26.384 Dist. restrs. and SS energy: 8.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -435.014488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.014488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.724820 (E_RNA) where: Base-Base interactions energy: -321.401 where: short stacking energy: -113.224 Base-Backbone interact. energy: 1.541 local terms energy: -127.864972 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -32.075 Dist. restrs. and SS energy: 12.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -436.479435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.479435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.469420 (E_RNA) where: Base-Base interactions energy: -326.835 where: short stacking energy: -117.848 Base-Backbone interact. energy: 0.024 local terms energy: -117.657847 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -29.905 Dist. restrs. and SS energy: 7.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -377.916684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.916684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.717327 (E_RNA) where: Base-Base interactions energy: -292.978 where: short stacking energy: -86.584 Base-Backbone interact. energy: -0.216 local terms energy: -95.523823 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -23.682 Dist. restrs. and SS energy: 10.801 (S_DIST_RNA) chem. 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: -605.684939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.684939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.836706 (E_RNA) where: Base-Base interactions energy: -442.959 where: short stacking energy: -168.018 Base-Backbone interact. energy: -0.015 local terms energy: -162.863452 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -578.708509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.708509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.108795 (E_RNA) where: Base-Base interactions energy: -426.808 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.265 local terms energy: -152.036283 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -557.215964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.215964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.048263 (E_RNA) where: Base-Base interactions energy: -408.008 where: short stacking energy: -147.664 Base-Backbone interact. energy: 3.927 local terms energy: -153.967399 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -41.717 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -582.058285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.058285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.349140 (E_RNA) where: Base-Base interactions energy: -417.981 where: short stacking energy: -161.405 Base-Backbone interact. energy: -0.308 local terms energy: -164.060389 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -537.043576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.043576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.841359 (E_RNA) where: Base-Base interactions energy: -395.142 where: short stacking energy: -149.926 Base-Backbone interact. energy: -0.342 local terms energy: -142.356890 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -499.798734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.798734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.047081 (E_RNA) where: Base-Base interactions energy: -361.160 where: short stacking energy: -132.308 Base-Backbone interact. energy: 0.740 local terms energy: -145.626833 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -36.535 Dist. restrs. and SS energy: 6.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -444.266353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.266353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.895138 (E_RNA) where: Base-Base interactions energy: -319.084 where: short stacking energy: -104.516 Base-Backbone interact. energy: 0.073 local terms energy: -130.883848 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -26.606 Dist. restrs. and SS energy: 5.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -434.369116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.369116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.173842 (E_RNA) where: Base-Base interactions energy: -326.641 where: short stacking energy: -119.046 Base-Backbone interact. energy: -0.643 local terms energy: -118.889845 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -31.004 Dist. restrs. and SS energy: 11.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -428.173265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.173265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.711775 (E_RNA) where: Base-Base interactions energy: -324.339 where: short stacking energy: -111.916 Base-Backbone interact. energy: 1.204 local terms energy: -111.576597 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -28.405 Dist. restrs. and SS energy: 6.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -346.697388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.697388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.920797 (E_RNA) where: Base-Base interactions energy: -258.429 where: short stacking energy: -92.528 Base-Backbone interact. energy: -0.212 local terms energy: -105.279621 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -20.964 Dist. restrs. and SS energy: 17.223 (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: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -610.557862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.557862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.845276 (E_RNA) where: Base-Base interactions energy: -446.854 where: short stacking energy: -169.884 Base-Backbone interact. energy: -0.001 local terms energy: -163.990979 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -579.732122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.732122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.960838 (E_RNA) where: Base-Base interactions energy: -427.433 where: short stacking energy: -162.626 Base-Backbone interact. energy: -0.310 local terms energy: -152.218024 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -564.552195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.552195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.448814 (E_RNA) where: Base-Base interactions energy: -420.061 where: short stacking energy: -159.516 Base-Backbone interact. energy: -1.409 local terms energy: -143.979549 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -580.663157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.663157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.050913 (E_RNA) where: Base-Base interactions energy: -430.271 where: short stacking energy: -165.035 Base-Backbone interact. energy: -0.001 local terms energy: -150.779055 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -519.651543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.651543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.893106 (E_RNA) where: Base-Base interactions energy: -388.543 where: short stacking energy: -144.599 Base-Backbone interact. energy: -0.505 local terms energy: -133.845519 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -499.524387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.524387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.375520 (E_RNA) where: Base-Base interactions energy: -374.143 where: short stacking energy: -135.063 Base-Backbone interact. energy: 0.730 local terms energy: -129.962212 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -432.975858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.975858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.838607 (E_RNA) where: Base-Base interactions energy: -317.415 where: short stacking energy: -110.839 Base-Backbone interact. energy: -0.926 local terms energy: -119.497552 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -28.142 Dist. restrs. and SS energy: 4.863 (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: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -462.330445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.330445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.326207 (E_RNA) where: Base-Base interactions energy: -358.447 where: short stacking energy: -136.472 Base-Backbone interact. energy: 2.356 local terms energy: -118.234835 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -29.715 Dist. restrs. and SS energy: 11.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -426.398170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.398170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.984293 (E_RNA) where: Base-Base interactions energy: -325.539 where: short stacking energy: -124.530 Base-Backbone interact. energy: 0.109 local terms energy: -110.553808 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -27.107 Dist. restrs. and SS energy: 9.586 (S_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: -389.619699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.619699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.324629 (E_RNA) where: Base-Base interactions energy: -318.253 where: short stacking energy: -117.382 Base-Backbone interact. energy: 9.710 local terms energy: -91.782101 where: bonds (distance) C4'-P energy: -12.535 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -24.509 Dist. restrs. and SS energy: 10.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -600.280953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.280953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.569068 (E_RNA) where: Base-Base interactions energy: -438.233 where: short stacking energy: -169.140 Base-Backbone interact. energy: -0.126 local terms energy: -162.209816 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -36.421 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -580.123041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.123041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.183361 (E_RNA) where: Base-Base interactions energy: -426.292 where: short stacking energy: -161.244 Base-Backbone interact. energy: -0.100 local terms energy: -153.790820 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -43.949 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -589.794158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.794158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.966183 (E_RNA) where: Base-Base interactions energy: -427.734 where: short stacking energy: -160.142 Base-Backbone interact. energy: -0.001 local terms energy: -162.231026 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -552.692138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.692138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.714622 (E_RNA) where: Base-Base interactions energy: -405.085 where: short stacking energy: -152.227 Base-Backbone interact. energy: -0.241 local terms energy: -148.388945 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -518.784171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.784171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.837333 (E_RNA) where: Base-Base interactions energy: -377.505 where: short stacking energy: -151.442 Base-Backbone interact. energy: -0.043 local terms energy: -145.289423 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: 4.053 (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: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -483.370102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.370102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.816018 (E_RNA) where: Base-Base interactions energy: -353.038 where: short stacking energy: -121.718 Base-Backbone interact. energy: 0.059 local terms energy: -131.837258 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -34.594 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -460.336589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.336589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.419385 (E_RNA) where: Base-Base interactions energy: -355.512 where: short stacking energy: -130.517 Base-Backbone interact. energy: -0.500 local terms energy: -114.406800 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -29.249 Dist. restrs. and SS energy: 10.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -423.474799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.474799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.049855 (E_RNA) where: Base-Base interactions energy: -296.172 where: short stacking energy: -106.242 Base-Backbone interact. energy: -1.089 local terms energy: -132.788398 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -27.145 Dist. restrs. and SS energy: 6.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -399.699598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.699598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.471592 (E_RNA) where: Base-Base interactions energy: -297.523 where: short stacking energy: -105.199 Base-Backbone interact. energy: 4.372 local terms energy: -113.320687 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -29.351 Dist. restrs. and SS energy: 6.772 (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: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -420.079670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.079670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.499623 (E_RNA) where: Base-Base interactions energy: -303.254 where: short stacking energy: -112.276 Base-Backbone interact. energy: -0.776 local terms energy: -127.744646 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -27.418 Dist. restrs. and SS energy: 10.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -605.236543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.236543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.726535 (E_RNA) where: Base-Base interactions energy: -442.269 where: short stacking energy: -166.680 Base-Backbone interact. energy: -0.000 local terms energy: -163.457105 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -580.907429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.907429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.272631 (E_RNA) where: Base-Base interactions energy: -428.245 where: short stacking energy: -164.125 Base-Backbone interact. energy: -0.002 local terms energy: -153.682678 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -565.358247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.358247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.863281 (E_RNA) where: Base-Base interactions energy: -417.037 where: short stacking energy: -154.547 Base-Backbone interact. energy: -0.361 local terms energy: -148.464939 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -44.928 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -542.308083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.308083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.434300 (E_RNA) where: Base-Base interactions energy: -397.787 where: short stacking energy: -145.933 Base-Backbone interact. energy: -0.352 local terms energy: -146.295351 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -42.781 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -524.848177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.848177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.283859 (E_RNA) where: Base-Base interactions energy: -390.806 where: short stacking energy: -146.625 Base-Backbone interact. energy: 0.177 local terms energy: -135.655047 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -40.691 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -497.085226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.085226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.336970 (E_RNA) where: Base-Base interactions energy: -367.033 where: short stacking energy: -126.618 Base-Backbone interact. energy: -0.233 local terms energy: -130.070672 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -34.203 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -468.655012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.655012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.644124 (E_RNA) where: Base-Base interactions energy: -356.494 where: short stacking energy: -132.423 Base-Backbone interact. energy: -0.092 local terms energy: -114.058678 where: bonds (distance) C4'-P energy: -11.358 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -31.920 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -424.430590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.430590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.886474 (E_RNA) where: Base-Base interactions energy: -302.015 where: short stacking energy: -117.184 Base-Backbone interact. energy: 1.061 local terms energy: -129.933052 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -27.990 Dist. restrs. and SS energy: 6.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -438.930371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.930371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.103566 (E_RNA) where: Base-Base interactions energy: -336.372 where: short stacking energy: -119.062 Base-Backbone interact. energy: 5.704 local terms energy: -113.435176 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -28.449 Dist. restrs. and SS energy: 5.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -413.047945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.047945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.085176 (E_RNA) where: Base-Base interactions energy: -309.923 where: short stacking energy: -113.820 Base-Backbone interact. energy: -0.237 local terms energy: -112.437958 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -29.270 Dist. restrs. and SS energy: 9.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -604.539918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.539918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.862621 (E_RNA) where: Base-Base interactions energy: -448.861 where: short stacking energy: -171.937 Base-Backbone interact. energy: -0.001 local terms energy: -156.948292 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -587.141588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.141588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.556069 (E_RNA) where: Base-Base interactions energy: -425.201 where: short stacking energy: -164.477 Base-Backbone interact. energy: -0.560 local terms energy: -161.794808 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -569.337889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.337889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.964225 (E_RNA) where: Base-Base interactions energy: -416.726 where: short stacking energy: -156.041 Base-Backbone interact. energy: -0.017 local terms energy: -153.221626 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -44.202 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -549.016171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.016171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.115751 (E_RNA) where: Base-Base interactions energy: -405.852 where: short stacking energy: -149.686 Base-Backbone interact. energy: 0.289 local terms energy: -144.552243 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -509.332523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.332523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.360258 (E_RNA) where: Base-Base interactions energy: -377.039 where: short stacking energy: -143.048 Base-Backbone interact. energy: -0.284 local terms energy: -134.037536 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -37.238 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -508.150211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.150211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.032728 (E_RNA) where: Base-Base interactions energy: -371.961 where: short stacking energy: -137.807 Base-Backbone interact. energy: -0.464 local terms energy: -137.608286 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -40.404 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -465.875165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.875165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.447718 (E_RNA) where: Base-Base interactions energy: -343.414 where: short stacking energy: -123.795 Base-Backbone interact. energy: -0.258 local terms energy: -124.774981 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -426.169182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.169182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.159771 (E_RNA) where: Base-Base interactions energy: -315.087 where: short stacking energy: -108.439 Base-Backbone interact. energy: -0.261 local terms energy: -114.812378 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -28.355 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -436.135531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.135531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.278260 (E_RNA) where: Base-Base interactions energy: -332.185 where: short stacking energy: -118.675 Base-Backbone interact. energy: -0.584 local terms energy: -114.509177 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -27.696 Dist. restrs. and SS energy: 11.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -419.887921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.887921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.028366 (E_RNA) where: Base-Base interactions energy: -314.137 where: short stacking energy: -116.476 Base-Backbone interact. energy: -0.367 local terms energy: -109.524744 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -30.537 Dist. restrs. and SS energy: 4.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -604.323233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.323233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.585853 (E_RNA) where: Base-Base interactions energy: -439.142 where: short stacking energy: -167.089 Base-Backbone interact. energy: -0.217 local terms energy: -165.699882 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -576.236882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.236882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.402505 (E_RNA) where: Base-Base interactions energy: -424.872 where: short stacking energy: -157.563 Base-Backbone interact. energy: -0.000 local terms energy: -151.530207 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -43.179 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -589.883801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.883801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.168423 (E_RNA) where: Base-Base interactions energy: -431.034 where: short stacking energy: -162.383 Base-Backbone interact. energy: -0.001 local terms energy: -161.119154 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.985 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -547.910670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.910670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.748057 (E_RNA) where: Base-Base interactions energy: -411.400 where: short stacking energy: -154.217 Base-Backbone interact. energy: -0.069 local terms energy: -137.278987 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -522.918767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.918767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.358373 (E_RNA) where: Base-Base interactions energy: -383.511 where: short stacking energy: -137.018 Base-Backbone interact. energy: -0.036 local terms energy: -140.811319 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -472.600372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.600372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.095872 (E_RNA) where: Base-Base interactions energy: -351.750 where: short stacking energy: -121.810 Base-Backbone interact. energy: 0.353 local terms energy: -123.699305 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -29.424 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -491.483871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.483871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.222006 (E_RNA) where: Base-Base interactions energy: -366.555 where: short stacking energy: -132.664 Base-Backbone interact. energy: -0.094 local terms energy: -127.572397 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -467.916557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.916557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.317469 (E_RNA) where: Base-Base interactions energy: -342.269 where: short stacking energy: -131.592 Base-Backbone interact. energy: 1.018 local terms energy: -134.182675 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -40.368 Dist. restrs. and SS energy: 7.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -415.846261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.846261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.987816 (E_RNA) where: Base-Base interactions energy: -312.044 where: short stacking energy: -105.739 Base-Backbone interact. energy: 0.913 local terms energy: -107.856397 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -26.297 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -435.197636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.197636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.735575 (E_RNA) where: Base-Base interactions energy: -322.853 where: short stacking energy: -116.196 Base-Backbone interact. energy: 0.402 local terms energy: -125.284216 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -33.148 Dist. restrs. and SS energy: 12.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -586.648944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.648944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.101953 (E_RNA) where: Base-Base interactions energy: -427.075 where: short stacking energy: -162.002 Base-Backbone interact. energy: -0.279 local terms energy: -159.748157 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -600.498588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.498588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.715066 (E_RNA) where: Base-Base interactions energy: -426.900 where: short stacking energy: -164.158 Base-Backbone interact. energy: -0.001 local terms energy: -173.814779 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -53.088 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -590.136691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.136691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.440101 (E_RNA) where: Base-Base interactions energy: -430.105 where: short stacking energy: -168.409 Base-Backbone interact. energy: -0.157 local terms energy: -160.178438 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -556.396160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.396160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.875527 (E_RNA) where: Base-Base interactions energy: -412.993 where: short stacking energy: -152.833 Base-Backbone interact. energy: -0.395 local terms energy: -143.487273 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -516.597487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.597487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.690133 (E_RNA) where: Base-Base interactions energy: -377.529 where: short stacking energy: -141.383 Base-Backbone interact. energy: -0.880 local terms energy: -140.281935 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -485.016356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.016356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.484444 (E_RNA) where: Base-Base interactions energy: -349.783 where: short stacking energy: -127.363 Base-Backbone interact. energy: -1.011 local terms energy: -136.690643 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -34.940 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -542.610001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.610001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.972063 (E_RNA) where: Base-Base interactions energy: -400.702 where: short stacking energy: -146.999 Base-Backbone interact. energy: -0.239 local terms energy: -143.210852 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -476.029612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.029612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.746606 (E_RNA) where: Base-Base interactions energy: -360.572 where: short stacking energy: -136.165 Base-Backbone interact. energy: 1.617 local terms energy: -119.791194 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -35.313 Dist. restrs. and SS energy: 2.717 (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: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -389.916288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.916288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.749282 (E_RNA) where: Base-Base interactions energy: -277.944 where: short stacking energy: -103.033 Base-Backbone interact. energy: -0.638 local terms energy: -117.167822 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -29.197 Dist. restrs. and SS energy: 5.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -415.943273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.943273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.296849 (E_RNA) where: Base-Base interactions energy: -310.506 where: short stacking energy: -112.235 Base-Backbone interact. energy: -0.983 local terms energy: -109.808165 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -30.283 Dist. restrs. and SS energy: 5.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -582.226499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.226499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.636778 (E_RNA) where: Base-Base interactions energy: -434.135 where: short stacking energy: -163.431 Base-Backbone interact. energy: -0.019 local terms energy: -148.483192 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -45.184 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -607.025485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.025485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.248062 (E_RNA) where: Base-Base interactions energy: -437.875 where: short stacking energy: -163.420 Base-Backbone interact. energy: -0.132 local terms energy: -169.240679 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -592.051276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.051276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.626744 (E_RNA) where: Base-Base interactions energy: -431.653 where: short stacking energy: -165.702 Base-Backbone interact. energy: -0.001 local terms energy: -160.973330 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -542.714487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.714487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.409884 (E_RNA) where: Base-Base interactions energy: -392.736 where: short stacking energy: -146.344 Base-Backbone interact. energy: -0.339 local terms energy: -152.334168 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -519.773629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.773629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.715356 (E_RNA) where: Base-Base interactions energy: -374.110 where: short stacking energy: -139.511 Base-Backbone interact. energy: -0.003 local terms energy: -148.602031 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -554.199202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.199202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.764926 (E_RNA) where: Base-Base interactions energy: -412.603 where: short stacking energy: -147.753 Base-Backbone interact. energy: -0.379 local terms energy: -144.895418 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.113 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -446.012620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.012620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.315138 (E_RNA) where: Base-Base interactions energy: -339.830 where: short stacking energy: -121.071 Base-Backbone interact. energy: -0.264 local terms energy: -111.221542 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -29.701 Dist. restrs. and SS energy: 5.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -477.181172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.181172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.524985 (E_RNA) where: Base-Base interactions energy: -357.280 where: short stacking energy: -131.443 Base-Backbone interact. energy: -0.027 local terms energy: -122.218032 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -35.022 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -407.841091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.841091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.122003 (E_RNA) where: Base-Base interactions energy: -304.453 where: short stacking energy: -112.231 Base-Backbone interact. energy: 0.911 local terms energy: -110.580115 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 6.281 (S_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: 69 Temperature: 1.350000 Total energy: -426.524982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.524982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.258876 (E_RNA) where: Base-Base interactions energy: -310.988 where: short stacking energy: -122.729 Base-Backbone interact. energy: -0.672 local terms energy: -124.598861 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -33.565 Dist. restrs. and SS energy: 9.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -605.009310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.009310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.013034 (E_RNA) where: Base-Base interactions energy: -441.000 where: short stacking energy: -164.140 Base-Backbone interact. energy: -0.003 local terms energy: -164.010111 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -590.635712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.635712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.860412 (E_RNA) where: Base-Base interactions energy: -433.221 where: short stacking energy: -160.475 Base-Backbone interact. energy: -0.002 local terms energy: -157.637743 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -595.716910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.716910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.019650 (E_RNA) where: Base-Base interactions energy: -431.616 where: short stacking energy: -165.417 Base-Backbone interact. energy: -0.046 local terms energy: -164.357214 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -562.261070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.261070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.766765 (E_RNA) where: Base-Base interactions energy: -413.182 where: short stacking energy: -148.473 Base-Backbone interact. energy: 0.526 local terms energy: -150.110165 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -41.367 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -563.242704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.242704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.754830 (E_RNA) where: Base-Base interactions energy: -412.692 where: short stacking energy: -160.130 Base-Backbone interact. energy: -0.292 local terms energy: -152.086205 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -499.359909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.359909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.757159 (E_RNA) where: Base-Base interactions energy: -380.797 where: short stacking energy: -141.379 Base-Backbone interact. energy: -0.020 local terms energy: -122.939553 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: 4.397 (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: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -483.638654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.638654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.909650 (E_RNA) where: Base-Base interactions energy: -354.074 where: short stacking energy: -124.125 Base-Backbone interact. energy: -0.004 local terms energy: -132.831352 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 3.271 (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: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -450.100881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.100881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.411570 (E_RNA) where: Base-Base interactions energy: -342.953 where: short stacking energy: -120.017 Base-Backbone interact. energy: -0.805 local terms energy: -119.653086 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -30.259 Dist. restrs. and SS energy: 13.311 (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: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -431.477263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.477263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.264459 (E_RNA) where: Base-Base interactions energy: -327.853 where: short stacking energy: -124.988 Base-Backbone interact. energy: -1.264 local terms energy: -110.755718 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -9.512 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: 7.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -386.348404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.348404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.815459 (E_RNA) where: Base-Base interactions energy: -289.699 where: short stacking energy: -105.084 Base-Backbone interact. energy: 5.529 local terms energy: -115.645877 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -25.303 Dist. restrs. and SS energy: 13.467 (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: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -604.062351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.062351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.353188 (E_RNA) where: Base-Base interactions energy: -432.094 where: short stacking energy: -170.237 Base-Backbone interact. energy: -0.001 local terms energy: -172.523269 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -36.418 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -596.090172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.090172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.293742 (E_RNA) where: Base-Base interactions energy: -433.859 where: short stacking energy: -166.449 Base-Backbone interact. energy: -0.001 local terms energy: -162.433609 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -575.884763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.884763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.550871 (E_RNA) where: Base-Base interactions energy: -432.441 where: short stacking energy: -167.063 Base-Backbone interact. energy: -0.002 local terms energy: -144.108203 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -574.006764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.006764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.477616 (E_RNA) where: Base-Base interactions energy: -427.554 where: short stacking energy: -160.315 Base-Backbone interact. energy: 0.822 local terms energy: -147.745676 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -547.871120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.871120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.635865 (E_RNA) where: Base-Base interactions energy: -401.212 where: short stacking energy: -148.358 Base-Backbone interact. energy: -0.505 local terms energy: -146.919350 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -495.286448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.286448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.045985 (E_RNA) where: Base-Base interactions energy: -355.196 where: short stacking energy: -129.008 Base-Backbone interact. energy: -0.272 local terms energy: -143.578374 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 3.760 (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: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -488.827743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.827743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.150898 (E_RNA) where: Base-Base interactions energy: -362.449 where: short stacking energy: -137.224 Base-Backbone interact. energy: -0.003 local terms energy: -127.698403 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -451.024956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.024956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.374967 (E_RNA) where: Base-Base interactions energy: -346.586 where: short stacking energy: -125.571 Base-Backbone interact. energy: -0.128 local terms energy: -115.661319 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -25.516 Dist. restrs. and SS energy: 11.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -432.797733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.797733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.635088 (E_RNA) where: Base-Base interactions energy: -323.522 where: short stacking energy: -129.470 Base-Backbone interact. energy: 0.542 local terms energy: -114.986424 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -33.176 Dist. restrs. and SS energy: 4.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -369.541442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.541442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.817563 (E_RNA) where: Base-Base interactions energy: -273.348 where: short stacking energy: -99.436 Base-Backbone interact. energy: -0.349 local terms energy: -104.120043 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -25.046 Dist. restrs. and SS energy: 8.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -606.009874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.009874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.545763 (E_RNA) where: Base-Base interactions energy: -433.391 where: short stacking energy: -170.118 Base-Backbone interact. energy: -0.279 local terms energy: -173.376527 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -597.451547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.451547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.885037 (E_RNA) where: Base-Base interactions energy: -444.894 where: short stacking energy: -166.850 Base-Backbone interact. energy: -0.003 local terms energy: -153.155158 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -573.673940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.673940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.459520 (E_RNA) where: Base-Base interactions energy: -418.116 where: short stacking energy: -157.063 Base-Backbone interact. energy: -0.212 local terms energy: -157.864462 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.733 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -569.375756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.375756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.982048 (E_RNA) where: Base-Base interactions energy: -419.236 where: short stacking energy: -156.624 Base-Backbone interact. energy: -0.092 local terms energy: -150.653517 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -523.858088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.858088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.591058 (E_RNA) where: Base-Base interactions energy: -381.599 where: short stacking energy: -140.637 Base-Backbone interact. energy: -0.230 local terms energy: -144.762283 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -40.913 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -487.101242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.101242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.930515 (E_RNA) where: Base-Base interactions energy: -359.396 where: short stacking energy: -124.108 Base-Backbone interact. energy: -0.225 local terms energy: -131.310090 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -429.777037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.777037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.523056 (E_RNA) where: Base-Base interactions energy: -322.528 where: short stacking energy: -118.725 Base-Backbone interact. energy: 2.177 local terms energy: -117.172115 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -35.035 Dist. restrs. and SS energy: 7.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -480.006332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.006332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.449878 (E_RNA) where: Base-Base interactions energy: -358.950 where: short stacking energy: -129.215 Base-Backbone interact. energy: -0.008 local terms energy: -123.491484 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -34.015 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -380.456712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.456712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.792848 (E_RNA) where: Base-Base interactions energy: -274.227 where: short stacking energy: -109.735 Base-Backbone interact. energy: 1.960 local terms energy: -116.525677 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -22.669 Dist. restrs. and SS energy: 8.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -443.237180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.237180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.343185 (E_RNA) where: Base-Base interactions energy: -335.970 where: short stacking energy: -116.388 Base-Backbone interact. energy: -0.251 local terms energy: -110.122337 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -29.521 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -595.777585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.777585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.792285 (E_RNA) where: Base-Base interactions energy: -431.799 where: short stacking energy: -162.658 Base-Backbone interact. energy: -0.007 local terms energy: -164.157674 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -591.233726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.233726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.699256 (E_RNA) where: Base-Base interactions energy: -436.142 where: short stacking energy: -165.006 Base-Backbone interact. energy: -0.088 local terms energy: -156.108612 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -583.316137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.316137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.541990 (E_RNA) where: Base-Base interactions energy: -428.508 where: short stacking energy: -166.124 Base-Backbone interact. energy: -0.002 local terms energy: -155.031252 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -561.113569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.113569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.230823 (E_RNA) where: Base-Base interactions energy: -416.264 where: short stacking energy: -153.132 Base-Backbone interact. energy: -0.002 local terms energy: -144.964364 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -44.044 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -515.559912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.559912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.532700 (E_RNA) where: Base-Base interactions energy: -385.286 where: short stacking energy: -143.320 Base-Backbone interact. energy: -0.225 local terms energy: -136.022575 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -35.828 Dist. restrs. and SS energy: 5.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -472.895072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.895072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.035584 (E_RNA) where: Base-Base interactions energy: -342.901 where: short stacking energy: -122.414 Base-Backbone interact. energy: -0.270 local terms energy: -133.864174 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -34.694 Dist. restrs. and SS energy: 4.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -489.214436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.214436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.266750 (E_RNA) where: Base-Base interactions energy: -359.954 where: short stacking energy: -127.170 Base-Backbone interact. energy: 1.438 local terms energy: -134.750560 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -39.395 Dist. restrs. and SS energy: 4.052 (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: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -489.262705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.262705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.038311 (E_RNA) where: Base-Base interactions energy: -355.127 where: short stacking energy: -133.437 Base-Backbone interact. energy: -0.652 local terms energy: -135.259493 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -380.363923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.363923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.251070 (E_RNA) where: Base-Base interactions energy: -290.429 where: short stacking energy: -99.521 Base-Backbone interact. energy: -0.762 local terms energy: -95.060104 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -19.465 Dist. restrs. and SS energy: 5.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -414.247421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.247421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.585959 (E_RNA) where: Base-Base interactions energy: -307.466 where: short stacking energy: -111.594 Base-Backbone interact. energy: 8.671 local terms energy: -123.876224 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -27.408 Dist. restrs. and SS energy: 7.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -594.069423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.069423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.287728 (E_RNA) where: Base-Base interactions energy: -434.086 where: short stacking energy: -164.369 Base-Backbone interact. energy: -0.009 local terms energy: -161.256151 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -590.386422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.386422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.594856 (E_RNA) where: Base-Base interactions energy: -431.450 where: short stacking energy: -159.015 Base-Backbone interact. energy: 0.049 local terms energy: -159.193268 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -586.437022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.437022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.732492 (E_RNA) where: Base-Base interactions energy: -421.250 where: short stacking energy: -161.999 Base-Backbone interact. energy: -0.002 local terms energy: -165.480420 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -564.333025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.333025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.953725 (E_RNA) where: Base-Base interactions energy: -415.669 where: short stacking energy: -150.811 Base-Backbone interact. energy: -0.006 local terms energy: -149.278270 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -475.417756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.417756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.352421 (E_RNA) where: Base-Base interactions energy: -354.080 where: short stacking energy: -124.480 Base-Backbone interact. energy: -0.073 local terms energy: -126.199446 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -33.682 Dist. restrs. and SS energy: 4.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -522.490976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.490976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.679532 (E_RNA) where: Base-Base interactions energy: -379.652 where: short stacking energy: -137.415 Base-Backbone interact. energy: -0.092 local terms energy: -143.935940 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -502.334396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.334396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.016998 (E_RNA) where: Base-Base interactions energy: -374.359 where: short stacking energy: -140.188 Base-Backbone interact. energy: 1.047 local terms energy: -135.704958 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 6.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -490.197386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.197386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.462045 (E_RNA) where: Base-Base interactions energy: -366.019 where: short stacking energy: -131.463 Base-Backbone interact. energy: -0.239 local terms energy: -127.204101 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -36.722 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -444.088477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.088477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.159647 (E_RNA) where: Base-Base interactions energy: -327.376 where: short stacking energy: -123.442 Base-Backbone interact. energy: -0.453 local terms energy: -124.350613 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -27.908 Dist. restrs. and SS energy: 8.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -393.387332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.387332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.053614 (E_RNA) where: Base-Base interactions energy: -296.406 where: short stacking energy: -94.966 Base-Backbone interact. energy: 0.804 local terms energy: -103.451493 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -17.637 Dist. restrs. and SS energy: 5.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -594.538779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.538779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.982229 (E_RNA) where: Base-Base interactions energy: -430.675 where: short stacking energy: -160.869 Base-Backbone interact. energy: 0.985 local terms energy: -165.309290 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -590.383759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.383759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.631265 (E_RNA) where: Base-Base interactions energy: -432.208 where: short stacking energy: -167.207 Base-Backbone interact. energy: -0.001 local terms energy: -158.908420 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -587.970611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.970611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.129559 (E_RNA) where: Base-Base interactions energy: -431.426 where: short stacking energy: -166.885 Base-Backbone interact. energy: -0.001 local terms energy: -156.836305 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -560.566726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.566726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.185720 (E_RNA) where: Base-Base interactions energy: -419.731 where: short stacking energy: -157.539 Base-Backbone interact. energy: -0.595 local terms energy: -140.860108 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -44.956 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -474.822810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.822810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.337763 (E_RNA) where: Base-Base interactions energy: -342.678 where: short stacking energy: -125.293 Base-Backbone interact. energy: -0.728 local terms energy: -136.932003 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 5.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -517.969594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.969594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.451373 (E_RNA) where: Base-Base interactions energy: -379.799 where: short stacking energy: -136.763 Base-Backbone interact. energy: -0.173 local terms energy: -139.479612 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -496.789328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.789328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.795954 (E_RNA) where: Base-Base interactions energy: -367.378 where: short stacking energy: -134.501 Base-Backbone interact. energy: -0.054 local terms energy: -130.364053 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -35.303 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -477.768909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.768909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.393804 (E_RNA) where: Base-Base interactions energy: -347.149 where: short stacking energy: -132.192 Base-Backbone interact. energy: -0.213 local terms energy: -138.032219 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -33.839 Dist. restrs. and SS energy: 7.625 (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: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -427.120230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.120230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.952357 (E_RNA) where: Base-Base interactions energy: -324.492 where: short stacking energy: -112.563 Base-Backbone interact. energy: -0.965 local terms energy: -105.494925 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -32.909 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -362.220733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.220733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.451132 (E_RNA) where: Base-Base interactions energy: -269.732 where: short stacking energy: -93.166 Base-Backbone interact. energy: 1.674 local terms energy: -103.392863 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -23.488 Dist. restrs. and SS energy: 9.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -593.296888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.296888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.783161 (E_RNA) where: Base-Base interactions energy: -439.961 where: short stacking energy: -167.298 Base-Backbone interact. energy: -0.019 local terms energy: -154.974813 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -600.322189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.322189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.611179 (E_RNA) where: Base-Base interactions energy: -431.893 where: short stacking energy: -170.618 Base-Backbone interact. energy: -0.001 local terms energy: -168.717232 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -35.457 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -591.896787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.896787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.271004 (E_RNA) where: Base-Base interactions energy: -432.212 where: short stacking energy: -169.015 Base-Backbone interact. energy: -0.008 local terms energy: -160.050837 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -567.117126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.117126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.403465 (E_RNA) where: Base-Base interactions energy: -418.419 where: short stacking energy: -160.152 Base-Backbone interact. energy: -0.005 local terms energy: -148.979410 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -41.904 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -520.924364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.924364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.826668 (E_RNA) where: Base-Base interactions energy: -388.530 where: short stacking energy: -142.206 Base-Backbone interact. energy: 0.364 local terms energy: -133.661060 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -444.827916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.827916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.352355 (E_RNA) where: Base-Base interactions energy: -331.776 where: short stacking energy: -115.891 Base-Backbone interact. energy: -0.448 local terms energy: -117.129022 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -32.820 Dist. restrs. and SS energy: 4.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -490.995033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.995033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.320812 (E_RNA) where: Base-Base interactions energy: -364.670 where: short stacking energy: -128.733 Base-Backbone interact. energy: -0.055 local terms energy: -127.595159 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -33.920 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -492.605160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.605160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.599465 (E_RNA) where: Base-Base interactions energy: -374.248 where: short stacking energy: -136.375 Base-Backbone interact. energy: -1.037 local terms energy: -120.315114 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -32.275 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -447.867836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.867836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.131477 (E_RNA) where: Base-Base interactions energy: -328.491 where: short stacking energy: -117.303 Base-Backbone interact. energy: 1.410 local terms energy: -125.300143 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -31.160 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -347.851555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.851555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.088113 (E_RNA) where: Base-Base interactions energy: -249.592 where: short stacking energy: -81.432 Base-Backbone interact. energy: -0.452 local terms energy: -115.044001 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -22.277 Dist. restrs. and SS energy: 17.237 (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: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -597.765426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.765426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.826349 (E_RNA) where: Base-Base interactions energy: -436.911 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.032 local terms energy: -161.469804 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -584.042850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.042850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.554485 (E_RNA) where: Base-Base interactions energy: -432.661 where: short stacking energy: -164.358 Base-Backbone interact. energy: -0.002 local terms energy: -151.891348 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -596.231265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.231265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.491719 (E_RNA) where: Base-Base interactions energy: -439.538 where: short stacking energy: -167.685 Base-Backbone interact. energy: -0.001 local terms energy: -157.241614 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -547.496227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.496227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.939444 (E_RNA) where: Base-Base interactions energy: -401.352 where: short stacking energy: -145.073 Base-Backbone interact. energy: 0.511 local terms energy: -147.098850 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -555.753391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.753391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.054304 (E_RNA) where: Base-Base interactions energy: -405.421 where: short stacking energy: -150.614 Base-Backbone interact. energy: -0.592 local terms energy: -150.040708 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -505.342262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.342262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.113211 (E_RNA) where: Base-Base interactions energy: -390.641 where: short stacking energy: -141.075 Base-Backbone interact. energy: -0.714 local terms energy: -116.758281 where: bonds (distance) C4'-P energy: -12.763 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -444.639348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.639348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.067691 (E_RNA) where: Base-Base interactions energy: -316.707 where: short stacking energy: -119.528 Base-Backbone interact. energy: -1.066 local terms energy: -135.294658 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 8.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -488.720268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.720268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.920571 (E_RNA) where: Base-Base interactions energy: -360.712 where: short stacking energy: -134.469 Base-Backbone interact. energy: 5.689 local terms energy: -134.897619 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -438.078161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.078161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.396555 (E_RNA) where: Base-Base interactions energy: -332.748 where: short stacking energy: -120.188 Base-Backbone interact. energy: -0.009 local terms energy: -111.639691 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -30.889 Dist. restrs. and SS energy: 6.318 (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: 77 Temperature: 1.350000 Total energy: -351.021287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.021287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.433413 (E_RNA) where: Base-Base interactions energy: -259.857 where: short stacking energy: -97.977 Base-Backbone interact. energy: 4.581 local terms energy: -107.156616 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -24.831 Dist. restrs. and SS energy: 11.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -597.213099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.213099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.663162 (E_RNA) where: Base-Base interactions energy: -433.344 where: short stacking energy: -165.114 Base-Backbone interact. energy: -0.020 local terms energy: -165.498731 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -597.745093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.745093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.922200 (E_RNA) where: Base-Base interactions energy: -430.193 where: short stacking energy: -159.863 Base-Backbone interact. energy: -0.022 local terms energy: -167.707068 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -588.104161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.104161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.209433 (E_RNA) where: Base-Base interactions energy: -424.537 where: short stacking energy: -161.097 Base-Backbone interact. energy: -0.001 local terms energy: -163.671450 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -530.999453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.999453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.945763 (E_RNA) where: Base-Base interactions energy: -393.988 where: short stacking energy: -143.761 Base-Backbone interact. energy: 1.120 local terms energy: -139.077411 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -525.144665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.144665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.824305 (E_RNA) where: Base-Base interactions energy: -385.399 where: short stacking energy: -136.328 Base-Backbone interact. energy: 0.430 local terms energy: -140.855409 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -545.699630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.699630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.015993 (E_RNA) where: Base-Base interactions energy: -408.713 where: short stacking energy: -154.840 Base-Backbone interact. energy: -0.420 local terms energy: -136.883047 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -499.615769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.615769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.799662 (E_RNA) where: Base-Base interactions energy: -375.320 where: short stacking energy: -143.354 Base-Backbone interact. energy: -0.876 local terms energy: -125.603624 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -36.415 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -435.101992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.101992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.042622 (E_RNA) where: Base-Base interactions energy: -326.665 where: short stacking energy: -118.253 Base-Backbone interact. energy: -0.519 local terms energy: -112.858710 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -30.328 Dist. restrs. and SS energy: 4.941 (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: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -441.979073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.979073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.236549 (E_RNA) where: Base-Base interactions energy: -330.157 where: short stacking energy: -127.677 Base-Backbone interact. energy: 0.919 local terms energy: -116.998167 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -27.735 Dist. restrs. and SS energy: 4.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -347.565639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.565639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.767179 (E_RNA) where: Base-Base interactions energy: -248.111 where: short stacking energy: -83.297 Base-Backbone interact. energy: -0.394 local terms energy: -114.262234 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -25.025 Dist. restrs. and SS energy: 15.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -600.331367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.331367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.686718 (E_RNA) where: Base-Base interactions energy: -431.572 where: short stacking energy: -167.773 Base-Backbone interact. energy: -0.296 local terms energy: -169.409922 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -599.114876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.114876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.969400 (E_RNA) where: Base-Base interactions energy: -434.527 where: short stacking energy: -167.041 Base-Backbone interact. energy: -0.000 local terms energy: -165.442092 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -586.210083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.210083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.449532 (E_RNA) where: Base-Base interactions energy: -427.027 where: short stacking energy: -157.231 Base-Backbone interact. energy: -0.001 local terms energy: -159.421527 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -540.422135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.422135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.622593 (E_RNA) where: Base-Base interactions energy: -401.328 where: short stacking energy: -143.555 Base-Backbone interact. energy: -0.372 local terms energy: -138.922130 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -39.273 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -516.451202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.451202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.061160 (E_RNA) where: Base-Base interactions energy: -381.033 where: short stacking energy: -137.412 Base-Backbone interact. energy: 1.088 local terms energy: -138.116502 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -36.818 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -517.653936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.653936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.693831 (E_RNA) where: Base-Base interactions energy: -382.780 where: short stacking energy: -139.642 Base-Backbone interact. energy: -1.123 local terms energy: -138.791036 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -33.628 Dist. restrs. and SS energy: 5.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -540.787036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.787036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.479028 (E_RNA) where: Base-Base interactions energy: -400.208 where: short stacking energy: -150.631 Base-Backbone interact. energy: -0.126 local terms energy: -141.145667 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -44.686 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -446.751159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.751159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.219838 (E_RNA) where: Base-Base interactions energy: -341.943 where: short stacking energy: -116.890 Base-Backbone interact. energy: -1.380 local terms energy: -109.896703 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -29.045 Dist. restrs. and SS energy: 6.469 (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: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -435.957543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.957543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.343961 (E_RNA) where: Base-Base interactions energy: -313.990 where: short stacking energy: -98.299 Base-Backbone interact. energy: -0.188 local terms energy: -127.165091 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -31.880 Dist. restrs. and SS energy: 5.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -324.626033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.626033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.520452 (E_RNA) where: Base-Base interactions energy: -245.795 where: short stacking energy: -85.844 Base-Backbone interact. energy: -0.574 local terms energy: -88.150875 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -16.591 Dist. restrs. and SS energy: 9.894 (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: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -607.682872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.682872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.824565 (E_RNA) where: Base-Base interactions energy: -440.142 where: short stacking energy: -170.145 Base-Backbone interact. energy: -0.123 local terms energy: -167.559436 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -52.042 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -596.856614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.856614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.445515 (E_RNA) where: Base-Base interactions energy: -434.452 where: short stacking energy: -166.633 Base-Backbone interact. energy: 0.907 local terms energy: -165.861398 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.962 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -586.211040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.211040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.686073 (E_RNA) where: Base-Base interactions energy: -428.963 where: short stacking energy: -163.808 Base-Backbone interact. energy: -0.042 local terms energy: -157.680981 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -536.653548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.653548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.057022 (E_RNA) where: Base-Base interactions energy: -403.738 where: short stacking energy: -143.546 Base-Backbone interact. energy: -0.231 local terms energy: -133.088584 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -556.617111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.617111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.434358 (E_RNA) where: Base-Base interactions energy: -403.018 where: short stacking energy: -148.627 Base-Backbone interact. energy: 0.717 local terms energy: -158.132814 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -42.687 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -504.548315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.548315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.997768 (E_RNA) where: Base-Base interactions energy: -368.735 where: short stacking energy: -127.969 Base-Backbone interact. energy: -1.503 local terms energy: -135.759737 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -34.665 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -531.553087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.553087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.463338 (E_RNA) where: Base-Base interactions energy: -392.954 where: short stacking energy: -143.891 Base-Backbone interact. energy: -0.591 local terms energy: -138.918442 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -45.273 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -449.404355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.404355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.560060 (E_RNA) where: Base-Base interactions energy: -335.515 where: short stacking energy: -117.656 Base-Backbone interact. energy: -0.229 local terms energy: -118.816815 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -29.205 Dist. restrs. and SS energy: 5.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -438.450028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.450028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.656671 (E_RNA) where: Base-Base interactions energy: -325.476 where: short stacking energy: -121.358 Base-Backbone interact. energy: 0.318 local terms energy: -118.498762 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -29.491 Dist. restrs. and SS energy: 5.207 (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: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -351.136529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.136529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.463245 (E_RNA) where: Base-Base interactions energy: -266.064 where: short stacking energy: -91.474 Base-Backbone interact. energy: -1.181 local terms energy: -100.218916 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -19.879 Dist. restrs. and SS energy: 16.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -606.143419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.143419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.452492 (E_RNA) where: Base-Base interactions energy: -444.198 where: short stacking energy: -171.087 Base-Backbone interact. energy: -0.000 local terms energy: -162.254616 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -592.692292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.692292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.006181 (E_RNA) where: Base-Base interactions energy: -429.467 where: short stacking energy: -160.532 Base-Backbone interact. energy: -0.003 local terms energy: -163.536508 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -52.596 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -589.581643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.581643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.817960 (E_RNA) where: Base-Base interactions energy: -430.725 where: short stacking energy: -165.110 Base-Backbone interact. energy: 0.471 local terms energy: -159.563334 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -532.633393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.633393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.679931 (E_RNA) where: Base-Base interactions energy: -398.661 where: short stacking energy: -148.902 Base-Backbone interact. energy: 0.240 local terms energy: -136.259131 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -538.349772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.349772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.203054 (E_RNA) where: Base-Base interactions energy: -402.696 where: short stacking energy: -144.434 Base-Backbone interact. energy: -0.075 local terms energy: -137.284995 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -551.572574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.572574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.725873 (E_RNA) where: Base-Base interactions energy: -401.064 where: short stacking energy: -148.529 Base-Backbone interact. energy: -0.510 local terms energy: -152.953482 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.802 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -514.543756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.543756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.888286 (E_RNA) where: Base-Base interactions energy: -381.229 where: short stacking energy: -149.703 Base-Backbone interact. energy: -0.319 local terms energy: -135.339567 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -452.302081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.302081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.275958 (E_RNA) where: Base-Base interactions energy: -333.564 where: short stacking energy: -109.742 Base-Backbone interact. energy: 1.497 local terms energy: -126.208969 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -30.605 Dist. restrs. and SS energy: 5.974 (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: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -422.835585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.835585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.674768 (E_RNA) where: Base-Base interactions energy: -319.292 where: short stacking energy: -109.642 Base-Backbone interact. energy: -0.059 local terms energy: -113.323892 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -25.909 Dist. restrs. and SS energy: 9.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -355.359551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.359551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.128208 (E_RNA) where: Base-Base interactions energy: -263.253 where: short stacking energy: -97.454 Base-Backbone interact. energy: -1.302 local terms energy: -104.573422 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -21.449 Dist. restrs. and SS energy: 13.769 (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: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -599.910446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.910446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.196914 (E_RNA) where: Base-Base interactions energy: -436.889 where: short stacking energy: -171.116 Base-Backbone interact. energy: -0.001 local terms energy: -163.306659 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -593.465835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.465835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.610486 (E_RNA) where: Base-Base interactions energy: -437.306 where: short stacking energy: -168.883 Base-Backbone interact. energy: -0.009 local terms energy: -156.295847 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -587.020142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.020142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.516210 (E_RNA) where: Base-Base interactions energy: -429.228 where: short stacking energy: -168.557 Base-Backbone interact. energy: -0.005 local terms energy: -158.283387 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -534.904174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.904174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.816425 (E_RNA) where: Base-Base interactions energy: -395.316 where: short stacking energy: -143.510 Base-Backbone interact. energy: -0.371 local terms energy: -141.130024 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -542.758257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.758257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.346477 (E_RNA) where: Base-Base interactions energy: -404.430 where: short stacking energy: -150.674 Base-Backbone interact. energy: -0.227 local terms energy: -140.259068 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.570 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -544.166095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.166095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.598940 (E_RNA) where: Base-Base interactions energy: -399.232 where: short stacking energy: -148.563 Base-Backbone interact. energy: -0.496 local terms energy: -147.432890 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -44.861 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.561 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -503.290780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.290780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.449836 (E_RNA) where: Base-Base interactions energy: -373.777 where: short stacking energy: -135.156 Base-Backbone interact. energy: 2.269 local terms energy: -133.942130 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -443.399970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.399970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.831442 (E_RNA) where: Base-Base interactions energy: -331.507 where: short stacking energy: -118.068 Base-Backbone interact. energy: 0.214 local terms energy: -117.538719 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 5.431 (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: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -427.013987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.013987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.819056 (E_RNA) where: Base-Base interactions energy: -313.801 where: short stacking energy: -112.642 Base-Backbone interact. energy: 2.128 local terms energy: -124.146052 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -32.707 Dist. restrs. and SS energy: 8.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -377.115825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.115825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.303357 (E_RNA) where: Base-Base interactions energy: -289.102 where: short stacking energy: -95.661 Base-Backbone interact. energy: 3.932 local terms energy: -101.133413 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -24.539 Dist. restrs. and SS energy: 9.188 (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: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -601.556572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.556572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.952076 (E_RNA) where: Base-Base interactions energy: -436.143 where: short stacking energy: -166.235 Base-Backbone interact. energy: -0.002 local terms energy: -165.807381 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -596.834590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.834590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.997725 (E_RNA) where: Base-Base interactions energy: -437.865 where: short stacking energy: -168.995 Base-Backbone interact. energy: -0.006 local terms energy: -159.126631 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -596.981425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.981425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.444037 (E_RNA) where: Base-Base interactions energy: -427.571 where: short stacking energy: -160.847 Base-Backbone interact. energy: -0.042 local terms energy: -169.831607 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -534.652476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.652476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.727140 (E_RNA) where: Base-Base interactions energy: -388.836 where: short stacking energy: -145.249 Base-Backbone interact. energy: -0.162 local terms energy: -146.729721 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -40.847 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -525.992134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.992134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.275116 (E_RNA) where: Base-Base interactions energy: -384.236 where: short stacking energy: -132.519 Base-Backbone interact. energy: -0.515 local terms energy: -142.524861 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -555.190184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.190184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.553545 (E_RNA) where: Base-Base interactions energy: -413.783 where: short stacking energy: -154.065 Base-Backbone interact. energy: -0.047 local terms energy: -141.723756 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -45.794 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -505.039106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.039106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.627741 (E_RNA) where: Base-Base interactions energy: -380.913 where: short stacking energy: -138.525 Base-Backbone interact. energy: -0.858 local terms energy: -123.857092 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -437.767511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.767511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.872847 (E_RNA) where: Base-Base interactions energy: -339.037 where: short stacking energy: -109.511 Base-Backbone interact. energy: -0.206 local terms energy: -102.629844 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -29.100 Dist. restrs. and SS energy: 4.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -435.564867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.564867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.715369 (E_RNA) where: Base-Base interactions energy: -329.022 where: short stacking energy: -114.447 Base-Backbone interact. energy: -0.550 local terms energy: -112.143601 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -28.259 Dist. restrs. and SS energy: 6.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -367.025049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.025049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.828276 (E_RNA) where: Base-Base interactions energy: -279.511 where: short stacking energy: -98.664 Base-Backbone interact. energy: -1.027 local terms energy: -91.290547 where: bonds (distance) C4'-P energy: -12.029 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -21.890 Dist. restrs. and SS energy: 4.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -597.543320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.543320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.252284 (E_RNA) where: Base-Base interactions energy: -436.002 where: short stacking energy: -169.501 Base-Backbone interact. energy: 0.118 local terms energy: -162.368500 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -610.505124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.505124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.662066 (E_RNA) where: Base-Base interactions energy: -440.664 where: short stacking energy: -168.253 Base-Backbone interact. energy: -0.041 local terms energy: -169.957032 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -51.690 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -590.994444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.994444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.150039 (E_RNA) where: Base-Base interactions energy: -435.093 where: short stacking energy: -167.523 Base-Backbone interact. energy: -0.002 local terms energy: -156.054661 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -542.086302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.086302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.382581 (E_RNA) where: Base-Base interactions energy: -401.937 where: short stacking energy: -146.507 Base-Backbone interact. energy: -0.133 local terms energy: -140.312823 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -555.453229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.453229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.848398 (E_RNA) where: Base-Base interactions energy: -414.349 where: short stacking energy: -154.542 Base-Backbone interact. energy: -0.181 local terms energy: -141.318311 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -42.379 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -525.631635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.631635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.542151 (E_RNA) where: Base-Base interactions energy: -378.020 where: short stacking energy: -144.888 Base-Backbone interact. energy: -1.447 local terms energy: -150.074864 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -503.957979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.957979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.718000 (E_RNA) where: Base-Base interactions energy: -376.879 where: short stacking energy: -140.757 Base-Backbone interact. energy: -0.218 local terms energy: -130.621348 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -32.943 Dist. restrs. and SS energy: 3.760 (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: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -429.981281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.981281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.058511 (E_RNA) where: Base-Base interactions energy: -328.955 where: short stacking energy: -122.823 Base-Backbone interact. energy: -0.146 local terms energy: -107.958100 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -10.783 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -32.095 Dist. restrs. and SS energy: 7.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -429.698043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.698043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.333195 (E_RNA) where: Base-Base interactions energy: -324.366 where: short stacking energy: -115.007 Base-Backbone interact. energy: 1.258 local terms energy: -111.226158 where: bonds (distance) C4'-P energy: -10.817 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -29.651 Dist. restrs. and SS energy: 4.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -387.645659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.645659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.789182 (E_RNA) where: Base-Base interactions energy: -296.879 where: short stacking energy: -108.981 Base-Backbone interact. energy: 0.217 local terms energy: -97.390935 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: -24.173 Dist. restrs. and SS energy: 6.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -596.293086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.293086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.500231 (E_RNA) where: Base-Base interactions energy: -437.500 where: short stacking energy: -166.985 Base-Backbone interact. energy: -0.048 local terms energy: -158.952731 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -51.987 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -597.795668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.795668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.170324 (E_RNA) where: Base-Base interactions energy: -441.146 where: short stacking energy: -173.541 Base-Backbone interact. energy: -0.002 local terms energy: -157.022477 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -586.189801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.189801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.483939 (E_RNA) where: Base-Base interactions energy: -425.221 where: short stacking energy: -163.776 Base-Backbone interact. energy: -0.557 local terms energy: -160.705556 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -51.605 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -561.922755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.922755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.334027 (E_RNA) where: Base-Base interactions energy: -417.488 where: short stacking energy: -150.371 Base-Backbone interact. energy: -0.068 local terms energy: -144.778485 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -33.448 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -44.738 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -532.706388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.706388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.003139 (E_RNA) where: Base-Base interactions energy: -395.975 where: short stacking energy: -144.883 Base-Backbone interact. energy: -0.320 local terms energy: -138.682464 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -39.517 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -527.278750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.278750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.235300 (E_RNA) where: Base-Base interactions energy: -380.942 where: short stacking energy: -136.908 Base-Backbone interact. energy: -0.437 local terms energy: -146.856577 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -500.556644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.556644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.732636 (E_RNA) where: Base-Base interactions energy: -372.333 where: short stacking energy: -135.364 Base-Backbone interact. energy: 1.574 local terms energy: -133.973012 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -44.267 Dist. restrs. and SS energy: 4.176 (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: 85 Temperature: 1.250000 Total energy: -436.428336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.428336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.173822 (E_RNA) where: Base-Base interactions energy: -313.816 where: short stacking energy: -115.681 Base-Backbone interact. energy: 4.327 local terms energy: -135.685244 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -33.182 Dist. restrs. and SS energy: 8.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -443.637064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.637064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.437683 (E_RNA) where: Base-Base interactions energy: -351.179 where: short stacking energy: -127.432 Base-Backbone interact. energy: -1.336 local terms energy: -96.922598 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -29.992 Dist. restrs. and SS energy: 5.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -372.309744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.309744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.061821 (E_RNA) where: Base-Base interactions energy: -274.913 where: short stacking energy: -89.861 Base-Backbone interact. energy: 9.134 local terms energy: -114.282257 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -20.996 Dist. restrs. and SS energy: 7.752 (S_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: 86 Temperature: 0.900000 Total energy: -604.154719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.154719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.287661 (E_RNA) where: Base-Base interactions energy: -439.904 where: short stacking energy: -169.189 Base-Backbone interact. energy: -0.042 local terms energy: -164.342099 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -581.975594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.975594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.363889 (E_RNA) where: Base-Base interactions energy: -430.321 where: short stacking energy: -164.975 Base-Backbone interact. energy: -0.008 local terms energy: -152.034928 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -589.715532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.715532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.953610 (E_RNA) where: Base-Base interactions energy: -424.682 where: short stacking energy: -163.557 Base-Backbone interact. energy: -0.042 local terms energy: -165.228904 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -566.771397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.771397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.158345 (E_RNA) where: Base-Base interactions energy: -413.528 where: short stacking energy: -153.935 Base-Backbone interact. energy: -0.744 local terms energy: -152.886131 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -42.995 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -522.113536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.113536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.819450 (E_RNA) where: Base-Base interactions energy: -395.506 where: short stacking energy: -137.812 Base-Backbone interact. energy: 1.899 local terms energy: -129.212398 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -36.634 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -522.535282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.535282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.980410 (E_RNA) where: Base-Base interactions energy: -381.961 where: short stacking energy: -141.351 Base-Backbone interact. energy: 1.770 local terms energy: -143.789408 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -444.960530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.960530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.719081 (E_RNA) where: Base-Base interactions energy: -337.304 where: short stacking energy: -116.690 Base-Backbone interact. energy: 4.183 local terms energy: -117.597940 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -29.214 Dist. restrs. and SS energy: 5.759 (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: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -477.698979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.698979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.067048 (E_RNA) where: Base-Base interactions energy: -349.978 where: short stacking energy: -130.953 Base-Backbone interact. energy: 2.791 local terms energy: -135.880777 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 5.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -434.427028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.427028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.054379 (E_RNA) where: Base-Base interactions energy: -322.994 where: short stacking energy: -119.382 Base-Backbone interact. energy: 1.003 local terms energy: -116.063043 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -14.096 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -30.344 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -351.220255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.220255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.194782 (E_RNA) where: Base-Base interactions energy: -264.380 where: short stacking energy: -98.275 Base-Backbone interact. energy: -0.071 local terms energy: -101.744362 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -23.833 Dist. restrs. and SS energy: 14.975 (S_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: 87 Temperature: 0.900000 Total energy: -602.656206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.656206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.793021 (E_RNA) where: Base-Base interactions energy: -432.995 where: short stacking energy: -167.215 Base-Backbone interact. energy: -0.001 local terms energy: -169.796739 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -51.697 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -602.456248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.456248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.690142 (E_RNA) where: Base-Base interactions energy: -434.318 where: short stacking energy: -160.249 Base-Backbone interact. energy: -0.198 local terms energy: -168.173934 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -584.063142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.063142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.286028 (E_RNA) where: Base-Base interactions energy: -428.803 where: short stacking energy: -162.464 Base-Backbone interact. energy: 2.286 local terms energy: -157.769452 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -559.411693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.411693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.769636 (E_RNA) where: Base-Base interactions energy: -412.574 where: short stacking energy: -155.204 Base-Backbone interact. energy: -0.479 local terms energy: -146.716178 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -44.824 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -529.032651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.032651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.803870 (E_RNA) where: Base-Base interactions energy: -391.956 where: short stacking energy: -140.401 Base-Backbone interact. energy: -0.107 local terms energy: -138.740436 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -519.997419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.997419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.299733 (E_RNA) where: Base-Base interactions energy: -389.096 where: short stacking energy: -137.036 Base-Backbone interact. energy: 2.814 local terms energy: -134.018132 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -38.505 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -447.030483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.030483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.487658 (E_RNA) where: Base-Base interactions energy: -337.327 where: short stacking energy: -121.618 Base-Backbone interact. energy: 2.475 local terms energy: -114.636351 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -29.738 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -489.732681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.732681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.916482 (E_RNA) where: Base-Base interactions energy: -356.788 where: short stacking energy: -134.846 Base-Backbone interact. energy: -0.881 local terms energy: -135.247438 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 3.184 (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: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -423.871662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.871662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.363070 (E_RNA) where: Base-Base interactions energy: -320.345 where: short stacking energy: -109.312 Base-Backbone interact. energy: 1.445 local terms energy: -113.462547 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -26.778 Dist. restrs. and SS energy: 8.491 (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: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -358.705121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.705121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.648071 (E_RNA) where: Base-Base interactions energy: -277.994 where: short stacking energy: -106.632 Base-Backbone interact. energy: 1.520 local terms energy: -97.174722 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -20.041 Dist. restrs. and SS energy: 14.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -602.524650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.524650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.678641 (E_RNA) where: Base-Base interactions energy: -434.641 where: short stacking energy: -170.981 Base-Backbone interact. energy: -0.001 local terms energy: -168.037201 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -607.935365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.935365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.644076 (E_RNA) where: Base-Base interactions energy: -443.089 where: short stacking energy: -169.920 Base-Backbone interact. energy: -0.001 local terms energy: -165.554313 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -584.219768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.219768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.390339 (E_RNA) where: Base-Base interactions energy: -432.401 where: short stacking energy: -163.170 Base-Backbone interact. energy: -0.019 local terms energy: -151.970605 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -573.346173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.346173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.590737 (E_RNA) where: Base-Base interactions energy: -420.948 where: short stacking energy: -159.667 Base-Backbone interact. energy: -0.652 local terms energy: -152.031453 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -43.499 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -531.404788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.404788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.271609 (E_RNA) where: Base-Base interactions energy: -391.075 where: short stacking energy: -143.403 Base-Backbone interact. energy: -0.440 local terms energy: -141.757005 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -517.905439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.905439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.702780 (E_RNA) where: Base-Base interactions energy: -393.232 where: short stacking energy: -141.791 Base-Backbone interact. energy: 1.421 local terms energy: -126.891296 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -38.931 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -500.418232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.418232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.604038 (E_RNA) where: Base-Base interactions energy: -365.629 where: short stacking energy: -127.636 Base-Backbone interact. energy: -1.369 local terms energy: -135.606190 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -36.954 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -434.864869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.864869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.297956 (E_RNA) where: Base-Base interactions energy: -327.450 where: short stacking energy: -116.392 Base-Backbone interact. energy: 1.432 local terms energy: -114.279687 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -31.096 Dist. restrs. and SS energy: 5.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -437.964717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.964717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.562684 (E_RNA) where: Base-Base interactions energy: -320.491 where: short stacking energy: -123.707 Base-Backbone interact. energy: 1.981 local terms energy: -133.052183 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -33.306 Dist. restrs. and SS energy: 13.598 (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: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -358.887672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.887672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.360516 (E_RNA) where: Base-Base interactions energy: -274.704 where: short stacking energy: -100.013 Base-Backbone interact. energy: 1.457 local terms energy: -103.113063 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -19.931 Dist. restrs. and SS energy: 17.473 (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: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -605.190013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.190013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.313349 (E_RNA) where: Base-Base interactions energy: -443.655 where: short stacking energy: -169.553 Base-Backbone interact. energy: -0.005 local terms energy: -161.652591 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -592.588765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.588765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.823402 (E_RNA) where: Base-Base interactions energy: -435.793 where: short stacking energy: -169.156 Base-Backbone interact. energy: -0.001 local terms energy: -157.029376 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -590.814680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.814680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.958697 (E_RNA) where: Base-Base interactions energy: -428.360 where: short stacking energy: -160.603 Base-Backbone interact. energy: -0.054 local terms energy: -162.544103 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -565.501668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.501668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.989338 (E_RNA) where: Base-Base interactions energy: -418.788 where: short stacking energy: -158.075 Base-Backbone interact. energy: -0.881 local terms energy: -146.384110 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -44.378 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -525.940811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.940811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.732433 (E_RNA) where: Base-Base interactions energy: -383.433 where: short stacking energy: -136.421 Base-Backbone interact. energy: -0.634 local terms energy: -149.665472 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 7.792 (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: 89 Temperature: 1.150000 Total energy: -514.568664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.568664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.273474 (E_RNA) where: Base-Base interactions energy: -380.009 where: short stacking energy: -141.218 Base-Backbone interact. energy: 0.144 local terms energy: -139.408728 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -40.006 Dist. restrs. and SS energy: 4.705 (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: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -501.327671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.327671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.069729 (E_RNA) where: Base-Base interactions energy: -369.881 where: short stacking energy: -128.876 Base-Backbone interact. energy: 0.996 local terms energy: -133.184993 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -438.856819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.856819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.498216 (E_RNA) where: Base-Base interactions energy: -319.885 where: short stacking energy: -114.605 Base-Backbone interact. energy: -0.832 local terms energy: -124.781389 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -30.621 Dist. restrs. and SS energy: 6.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -435.504984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.504984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.106560 (E_RNA) where: Base-Base interactions energy: -322.519 where: short stacking energy: -111.701 Base-Backbone interact. energy: -0.372 local terms energy: -119.215891 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -27.977 Dist. restrs. and SS energy: 6.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -363.502622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.502622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.744120 (E_RNA) where: Base-Base interactions energy: -268.510 where: short stacking energy: -105.125 Base-Backbone interact. energy: -0.811 local terms energy: -110.422877 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -26.723 Dist. restrs. and SS energy: 16.241 (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: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -600.743760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.743760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.121848 (E_RNA) where: Base-Base interactions energy: -437.673 where: short stacking energy: -166.967 Base-Backbone interact. energy: -0.244 local terms energy: -163.204778 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -597.794106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.794106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.161099 (E_RNA) where: Base-Base interactions energy: -435.099 where: short stacking energy: -166.569 Base-Backbone interact. energy: -0.000 local terms energy: -164.943910 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.882 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -573.591931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.591931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.751474 (E_RNA) where: Base-Base interactions energy: -419.744 where: short stacking energy: -162.824 Base-Backbone interact. energy: -0.341 local terms energy: -153.666196 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -44.380 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -574.134742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.134742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.830686 (E_RNA) where: Base-Base interactions energy: -429.528 where: short stacking energy: -164.981 Base-Backbone interact. energy: -0.004 local terms energy: -145.299250 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -534.940510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.940510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.209471 (E_RNA) where: Base-Base interactions energy: -395.582 where: short stacking energy: -144.802 Base-Backbone interact. energy: -0.753 local terms energy: -139.874620 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -521.902820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.902820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.386334 (E_RNA) where: Base-Base interactions energy: -382.034 where: short stacking energy: -136.448 Base-Backbone interact. energy: 2.701 local terms energy: -144.052879 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -40.852 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -506.934438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.934438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.514462 (E_RNA) where: Base-Base interactions energy: -376.006 where: short stacking energy: -133.082 Base-Backbone interact. energy: 0.745 local terms energy: -132.253952 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -40.275 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -440.913820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.913820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.136860 (E_RNA) where: Base-Base interactions energy: -327.077 where: short stacking energy: -114.978 Base-Backbone interact. energy: 1.449 local terms energy: -124.508916 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -32.493 Dist. restrs. and SS energy: 9.223 (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: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -425.285859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.285859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.581677 (E_RNA) where: Base-Base interactions energy: -311.683 where: short stacking energy: -118.040 Base-Backbone interact. energy: -1.714 local terms energy: -117.184267 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -26.610 Dist. restrs. and SS energy: 5.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -358.969057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.969057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.071964 (E_RNA) where: Base-Base interactions energy: -279.291 where: short stacking energy: -103.226 Base-Backbone interact. energy: 3.026 local terms energy: -104.806180 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -27.054 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: 1, replica: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -599.381332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.381332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.414976 (E_RNA) where: Base-Base interactions energy: -437.398 where: short stacking energy: -167.037 Base-Backbone interact. energy: -0.000 local terms energy: -162.016195 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -589.752542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.752542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.889144 (E_RNA) where: Base-Base interactions energy: -433.506 where: short stacking energy: -165.258 Base-Backbone interact. energy: -0.097 local terms energy: -156.286463 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -44.155 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -595.823970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.823970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.202641 (E_RNA) where: Base-Base interactions energy: -432.090 where: short stacking energy: -167.381 Base-Backbone interact. energy: -0.785 local terms energy: -165.504240 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.176 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -577.190617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.190617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.745837 (E_RNA) where: Base-Base interactions energy: -418.481 where: short stacking energy: -155.248 Base-Backbone interact. energy: -0.003 local terms energy: -159.262214 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -523.297181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.297181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.113874 (E_RNA) where: Base-Base interactions energy: -390.045 where: short stacking energy: -141.662 Base-Backbone interact. energy: -0.199 local terms energy: -137.869520 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 4.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -535.854662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.854662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.630930 (E_RNA) where: Base-Base interactions energy: -405.018 where: short stacking energy: -149.014 Base-Backbone interact. energy: 0.309 local terms energy: -133.921093 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -510.534539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.534539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.754605 (E_RNA) where: Base-Base interactions energy: -370.798 where: short stacking energy: -125.928 Base-Backbone interact. energy: 0.061 local terms energy: -141.017576 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -39.621 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -418.520951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.520951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.526807 (E_RNA) where: Base-Base interactions energy: -312.517 where: short stacking energy: -114.433 Base-Backbone interact. energy: 0.112 local terms energy: -111.121153 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -28.124 Dist. restrs. and SS energy: 5.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -425.924027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.924027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.518324 (E_RNA) where: Base-Base interactions energy: -309.176 where: short stacking energy: -110.424 Base-Backbone interact. energy: -0.962 local terms energy: -122.379778 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -30.630 Dist. restrs. and SS energy: 6.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -410.995413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.995413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.643059 (E_RNA) where: Base-Base interactions energy: -299.727 where: short stacking energy: -96.629 Base-Backbone interact. energy: 1.127 local terms energy: -116.043912 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -21.364 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -604.434379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.434379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.632109 (E_RNA) where: Base-Base interactions energy: -440.555 where: short stacking energy: -169.514 Base-Backbone interact. energy: -0.868 local terms energy: -163.208739 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -585.373116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.373116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.406362 (E_RNA) where: Base-Base interactions energy: -427.243 where: short stacking energy: -159.207 Base-Backbone interact. energy: -0.242 local terms energy: -157.921666 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -45.366 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -600.001009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.001009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.096934 (E_RNA) where: Base-Base interactions energy: -438.019 where: short stacking energy: -168.629 Base-Backbone interact. energy: -0.000 local terms energy: -163.186093 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -581.477232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.477232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.703557 (E_RNA) where: Base-Base interactions energy: -426.109 where: short stacking energy: -161.980 Base-Backbone interact. energy: -0.156 local terms energy: -155.438126 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -540.717136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.717136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.281170 (E_RNA) where: Base-Base interactions energy: -401.121 where: short stacking energy: -148.804 Base-Backbone interact. energy: 3.444 local terms energy: -143.604044 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -40.256 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -523.268256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.268256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.676388 (E_RNA) where: Base-Base interactions energy: -392.524 where: short stacking energy: -140.787 Base-Backbone interact. energy: -0.388 local terms energy: -130.763707 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -512.489255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.489255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.612804 (E_RNA) where: Base-Base interactions energy: -379.042 where: short stacking energy: -139.113 Base-Backbone interact. energy: -1.249 local terms energy: -133.322246 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -33.553 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -408.267539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.267539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.427343 (E_RNA) where: Base-Base interactions energy: -309.682 where: short stacking energy: -93.160 Base-Backbone interact. energy: 2.337 local terms energy: -105.082267 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -24.187 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -417.423794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.423794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.239279 (E_RNA) where: Base-Base interactions energy: -306.043 where: short stacking energy: -113.210 Base-Backbone interact. energy: 0.063 local terms energy: -118.742078 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -29.924 Dist. restrs. and SS energy: 6.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -415.701192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.701192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.419038 (E_RNA) where: Base-Base interactions energy: -312.828 where: short stacking energy: -106.286 Base-Backbone interact. energy: 1.958 local terms energy: -111.548994 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -22.846 Dist. restrs. and SS energy: 6.718 (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: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -605.062144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.062144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.148239 (E_RNA) where: Base-Base interactions energy: -441.680 where: short stacking energy: -168.449 Base-Backbone interact. energy: -0.002 local terms energy: -163.466221 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -597.760581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.760581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.913744 (E_RNA) where: Base-Base interactions energy: -436.787 where: short stacking energy: -167.541 Base-Backbone interact. energy: -0.006 local terms energy: -161.120188 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -574.628564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.628564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.788481 (E_RNA) where: Base-Base interactions energy: -425.166 where: short stacking energy: -154.993 Base-Backbone interact. energy: -0.043 local terms energy: -149.911934 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -44.884 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -578.432121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.432121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.612373 (E_RNA) where: Base-Base interactions energy: -422.664 where: short stacking energy: -159.755 Base-Backbone interact. energy: -0.003 local terms energy: -155.945255 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -530.319750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.319750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.237726 (E_RNA) where: Base-Base interactions energy: -389.309 where: short stacking energy: -134.308 Base-Backbone interact. energy: -1.387 local terms energy: -142.540926 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -41.319 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -530.494262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.494262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.918565 (E_RNA) where: Base-Base interactions energy: -398.124 where: short stacking energy: -140.192 Base-Backbone interact. energy: 1.849 local terms energy: -137.203196 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.560 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -529.869405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.869405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.492972 (E_RNA) where: Base-Base interactions energy: -393.350 where: short stacking energy: -137.269 Base-Backbone interact. energy: 0.189 local terms energy: -137.332007 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -40.846 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -414.954980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.954980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.157285 (E_RNA) where: Base-Base interactions energy: -312.641 where: short stacking energy: -116.087 Base-Backbone interact. energy: 4.576 local terms energy: -115.092064 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -28.308 Dist. restrs. and SS energy: 8.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -414.811441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.811441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.235208 (E_RNA) where: Base-Base interactions energy: -301.183 where: short stacking energy: -103.952 Base-Backbone interact. energy: -0.877 local terms energy: -121.175659 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -28.869 Dist. restrs. and SS energy: 8.424 (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: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -437.151422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.151422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.750591 (E_RNA) where: Base-Base interactions energy: -327.883 where: short stacking energy: -118.164 Base-Backbone interact. energy: -0.155 local terms energy: -115.712852 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: 6.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -603.428754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.428754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.615693 (E_RNA) where: Base-Base interactions energy: -439.208 where: short stacking energy: -171.563 Base-Backbone interact. energy: -0.124 local terms energy: -164.406020 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -601.848044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.848044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.043846 (E_RNA) where: Base-Base interactions energy: -438.373 where: short stacking energy: -169.144 Base-Backbone interact. energy: -0.156 local terms energy: -163.514474 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -586.535526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.535526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.746157 (E_RNA) where: Base-Base interactions energy: -435.041 where: short stacking energy: -168.028 Base-Backbone interact. energy: -0.004 local terms energy: -151.701843 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -576.793925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.793925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.932941 (E_RNA) where: Base-Base interactions energy: -424.245 where: short stacking energy: -159.330 Base-Backbone interact. energy: -0.009 local terms energy: -152.678930 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -514.512460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.512460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.687039 (E_RNA) where: Base-Base interactions energy: -367.106 where: short stacking energy: -133.343 Base-Backbone interact. energy: 1.480 local terms energy: -150.060788 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -41.846 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -523.488131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.488131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.973426 (E_RNA) where: Base-Base interactions energy: -378.883 where: short stacking energy: -139.920 Base-Backbone interact. energy: -2.510 local terms energy: -143.579478 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -39.135 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -541.074487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.074487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.216084 (E_RNA) where: Base-Base interactions energy: -403.106 where: short stacking energy: -147.623 Base-Backbone interact. energy: -1.042 local terms energy: -138.068450 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 1.142 (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: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -440.891176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.891176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.760369 (E_RNA) where: Base-Base interactions energy: -323.316 where: short stacking energy: -115.917 Base-Backbone interact. energy: -0.489 local terms energy: -123.954977 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -30.031 Dist. restrs. and SS energy: 6.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -439.268059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.268059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.151924 (E_RNA) where: Base-Base interactions energy: -323.418 where: short stacking energy: -111.081 Base-Backbone interact. energy: -0.083 local terms energy: -120.650896 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -30.124 Dist. restrs. and SS energy: 4.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -396.568275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.568275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.243999 (E_RNA) where: Base-Base interactions energy: -320.682 where: short stacking energy: -109.369 Base-Backbone interact. energy: 15.153 local terms energy: -101.715236 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -31.968 Dist. restrs. and SS energy: 10.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -601.864899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.864899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.049927 (E_RNA) where: Base-Base interactions energy: -439.347 where: short stacking energy: -168.645 Base-Backbone interact. energy: -0.002 local terms energy: -162.700777 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -590.502695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.502695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.673258 (E_RNA) where: Base-Base interactions energy: -430.370 where: short stacking energy: -161.390 Base-Backbone interact. energy: -0.043 local terms energy: -160.260246 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -582.870906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.870906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.203113 (E_RNA) where: Base-Base interactions energy: -432.214 where: short stacking energy: -165.667 Base-Backbone interact. energy: -0.290 local terms energy: -150.698695 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -571.219073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.219073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.492203 (E_RNA) where: Base-Base interactions energy: -417.729 where: short stacking energy: -157.884 Base-Backbone interact. energy: 0.230 local terms energy: -154.247603 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -526.903954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.903954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.951320 (E_RNA) where: Base-Base interactions energy: -391.039 where: short stacking energy: -135.955 Base-Backbone interact. energy: -0.657 local terms energy: -136.255262 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -522.059725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.059725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.817230 (E_RNA) where: Base-Base interactions energy: -376.984 where: short stacking energy: -140.140 Base-Backbone interact. energy: 0.770 local terms energy: -146.603551 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -510.352635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.352635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.343615 (E_RNA) where: Base-Base interactions energy: -375.328 where: short stacking energy: -133.931 Base-Backbone interact. energy: -0.833 local terms energy: -140.182442 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 5.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -431.340210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.340210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.707217 (E_RNA) where: Base-Base interactions energy: -319.944 where: short stacking energy: -112.268 Base-Backbone interact. energy: -0.287 local terms energy: -118.476261 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -25.889 Dist. restrs. and SS energy: 7.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -453.660094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.660094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.015685 (E_RNA) where: Base-Base interactions energy: -337.008 where: short stacking energy: -115.489 Base-Backbone interact. energy: -0.443 local terms energy: -120.564585 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -27.231 Dist. restrs. and SS energy: 4.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -398.784436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.784436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.293320 (E_RNA) where: Base-Base interactions energy: -299.823 where: short stacking energy: -107.136 Base-Backbone interact. energy: 2.063 local terms energy: -112.533941 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -29.148 Dist. restrs. and SS energy: 11.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -599.635460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.635460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.116754 (E_RNA) where: Base-Base interactions energy: -433.167 where: short stacking energy: -163.685 Base-Backbone interact. energy: -0.010 local terms energy: -166.939526 where: bonds (distance) C4'-P energy: -32.270 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -598.736652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.736652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.951395 (E_RNA) where: Base-Base interactions energy: -434.083 where: short stacking energy: -171.008 Base-Backbone interact. energy: -0.212 local terms energy: -164.817891 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -590.879605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.879605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.098718 (E_RNA) where: Base-Base interactions energy: -433.206 where: short stacking energy: -163.331 Base-Backbone interact. energy: -0.239 local terms energy: -157.654049 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -583.745995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.745995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.120337 (E_RNA) where: Base-Base interactions energy: -426.725 where: short stacking energy: -164.908 Base-Backbone interact. energy: -0.003 local terms energy: -157.592926 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -524.877676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.877676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.321018 (E_RNA) where: Base-Base interactions energy: -389.788 where: short stacking energy: -147.382 Base-Backbone interact. energy: -2.360 local terms energy: -134.173368 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -511.516417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.516417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.524677 (E_RNA) where: Base-Base interactions energy: -373.931 where: short stacking energy: -131.632 Base-Backbone interact. energy: 0.966 local terms energy: -140.559677 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -505.949911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.949911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.791748 (E_RNA) where: Base-Base interactions energy: -380.441 where: short stacking energy: -140.514 Base-Backbone interact. energy: 0.435 local terms energy: -131.785230 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 5.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -435.863082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.863082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.845715 (E_RNA) where: Base-Base interactions energy: -322.373 where: short stacking energy: -112.618 Base-Backbone interact. energy: -0.012 local terms energy: -118.460704 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -30.911 Dist. restrs. and SS energy: 4.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -423.929663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.929663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.546375 (E_RNA) where: Base-Base interactions energy: -319.348 where: short stacking energy: -118.333 Base-Backbone interact. energy: 1.479 local terms energy: -113.677076 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -32.448 Dist. restrs. and SS energy: 7.617 (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: 96 Temperature: 1.350000 Total energy: -430.218973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.218973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.925782 (E_RNA) where: Base-Base interactions energy: -313.898 where: short stacking energy: -110.088 Base-Backbone interact. energy: -0.438 local terms energy: -121.588903 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -30.695 Dist. restrs. and SS energy: 5.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -601.500007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.500007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.986441 (E_RNA) where: Base-Base interactions energy: -440.371 where: short stacking energy: -169.590 Base-Backbone interact. energy: -1.154 local terms energy: -160.462175 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -594.588514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.588514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.983851 (E_RNA) where: Base-Base interactions energy: -428.375 where: short stacking energy: -163.789 Base-Backbone interact. energy: -0.043 local terms energy: -166.566174 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -52.454 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -592.880964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.880964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.506475 (E_RNA) where: Base-Base interactions energy: -436.365 where: short stacking energy: -163.808 Base-Backbone interact. energy: -0.674 local terms energy: -156.467382 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -581.751664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.751664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.112114 (E_RNA) where: Base-Base interactions energy: -430.252 where: short stacking energy: -165.049 Base-Backbone interact. energy: -0.003 local terms energy: -151.856721 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -546.797145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.797145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.296588 (E_RNA) where: Base-Base interactions energy: -411.734 where: short stacking energy: -156.889 Base-Backbone interact. energy: 0.388 local terms energy: -135.949843 where: bonds (distance) C4'-P energy: -12.352 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -41.113 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -518.822818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.822818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.270160 (E_RNA) where: Base-Base interactions energy: -387.483 where: short stacking energy: -147.136 Base-Backbone interact. energy: 0.081 local terms energy: -132.868214 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -506.715953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.715953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.559962 (E_RNA) where: Base-Base interactions energy: -377.270 where: short stacking energy: -137.741 Base-Backbone interact. energy: 0.640 local terms energy: -130.930375 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -450.441097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.441097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.814064 (E_RNA) where: Base-Base interactions energy: -337.244 where: short stacking energy: -120.261 Base-Backbone interact. energy: 0.082 local terms energy: -121.651970 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -29.803 Dist. restrs. and SS energy: 8.373 (S_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: 97 Temperature: 1.300000 Total energy: -443.618711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.618711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.084773 (E_RNA) where: Base-Base interactions energy: -316.515 where: short stacking energy: -110.841 Base-Backbone interact. energy: -0.898 local terms energy: -132.671450 where: bonds (distance) C4'-P energy: -33.877 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -25.714 Dist. restrs. and SS energy: 6.466 (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: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -411.181038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.181038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.234650 (E_RNA) where: Base-Base interactions energy: -301.586 where: short stacking energy: -112.860 Base-Backbone interact. energy: -0.810 local terms energy: -120.838700 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -31.238 Dist. restrs. and SS energy: 12.054 (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: 98 Temperature: 0.900000 Total energy: -596.651214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.651214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.894178 (E_RNA) where: Base-Base interactions energy: -436.980 where: short stacking energy: -165.320 Base-Backbone interact. energy: -0.003 local terms energy: -159.911085 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -591.911170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.911170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.220676 (E_RNA) where: Base-Base interactions energy: -434.848 where: short stacking energy: -160.467 Base-Backbone interact. energy: -0.001 local terms energy: -157.371687 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -52.098 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -588.113983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.113983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.330560 (E_RNA) where: Base-Base interactions energy: -425.840 where: short stacking energy: -160.613 Base-Backbone interact. energy: -0.047 local terms energy: -162.442948 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -588.443692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.443692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.701432 (E_RNA) where: Base-Base interactions energy: -430.874 where: short stacking energy: -165.762 Base-Backbone interact. energy: -0.395 local terms energy: -157.431999 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -523.458696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.458696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.921537 (E_RNA) where: Base-Base interactions energy: -383.408 where: short stacking energy: -137.849 Base-Backbone interact. energy: -1.835 local terms energy: -139.677921 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: 1.463 (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: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -528.322345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.322345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.733331 (E_RNA) where: Base-Base interactions energy: -389.215 where: short stacking energy: -138.429 Base-Backbone interact. energy: -1.517 local terms energy: -139.001295 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -38.782 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -511.075217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.075217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.054596 (E_RNA) where: Base-Base interactions energy: -380.106 where: short stacking energy: -135.801 Base-Backbone interact. energy: -0.443 local terms energy: -131.505919 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -438.501763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.501763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.769595 (E_RNA) where: Base-Base interactions energy: -353.870 where: short stacking energy: -126.248 Base-Backbone interact. energy: 4.609 local terms energy: -105.509387 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -14.928 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -27.432 Dist. restrs. and SS energy: 16.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -398.414279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.414279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.351566 (E_RNA) where: Base-Base interactions energy: -293.115 where: short stacking energy: -96.947 Base-Backbone interact. energy: -0.150 local terms energy: -110.085869 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -21.818 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -421.085201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.085201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.452817 (E_RNA) where: Base-Base interactions energy: -316.827 where: short stacking energy: -105.431 Base-Backbone interact. energy: 3.470 local terms energy: -114.095898 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -22.320 Dist. restrs. and SS energy: 6.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -605.083687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.083687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.275279 (E_RNA) where: Base-Base interactions energy: -440.095 where: short stacking energy: -166.035 Base-Backbone interact. energy: -0.001 local terms energy: -165.179744 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -598.574766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.574766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.799420 (E_RNA) where: Base-Base interactions energy: -431.918 where: short stacking energy: -161.874 Base-Backbone interact. energy: -0.001 local terms energy: -166.879758 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -591.862013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.862013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.394372 (E_RNA) where: Base-Base interactions energy: -428.633 where: short stacking energy: -161.306 Base-Backbone interact. energy: -0.001 local terms energy: -163.760599 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -546.206187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.206187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.475074 (E_RNA) where: Base-Base interactions energy: -399.332 where: short stacking energy: -143.211 Base-Backbone interact. energy: -0.805 local terms energy: -146.338341 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -578.109863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.109863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.403900 (E_RNA) where: Base-Base interactions energy: -419.474 where: short stacking energy: -162.661 Base-Backbone interact. energy: -0.004 local terms energy: -158.926119 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -503.354079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.354079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.467034 (E_RNA) where: Base-Base interactions energy: -380.409 where: short stacking energy: -139.144 Base-Backbone interact. energy: -1.222 local terms energy: -123.835965 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -36.374 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -497.799978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.799978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.805270 (E_RNA) where: Base-Base interactions energy: -364.619 where: short stacking energy: -138.282 Base-Backbone interact. energy: 1.915 local terms energy: -138.101073 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -446.233997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.233997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.216991 (E_RNA) where: Base-Base interactions energy: -327.887 where: short stacking energy: -111.405 Base-Backbone interact. energy: 2.931 local terms energy: -125.260383 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -31.348 Dist. restrs. and SS energy: 3.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -402.822883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.822883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.889011 (E_RNA) where: Base-Base interactions energy: -306.864 where: short stacking energy: -104.942 Base-Backbone interact. energy: 2.573 local terms energy: -105.920773 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -29.618 Dist. restrs. and SS energy: 7.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -395.264097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.264097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.698773 (E_RNA) where: Base-Base interactions energy: -303.591 where: short stacking energy: -110.098 Base-Backbone interact. energy: -1.073 local terms energy: -99.034769 where: bonds (distance) C4'-P energy: -12.540 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -27.788 Dist. restrs. and SS energy: 8.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -604.515155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.515155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.975415 (E_RNA) where: Base-Base interactions energy: -439.676 where: short stacking energy: -167.204 Base-Backbone interact. energy: -0.010 local terms energy: -165.289606 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -598.605094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.605094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.946430 (E_RNA) where: Base-Base interactions energy: -431.361 where: short stacking energy: -163.239 Base-Backbone interact. energy: -0.005 local terms energy: -167.580642 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -589.209232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.209232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.406022 (E_RNA) where: Base-Base interactions energy: -425.417 where: short stacking energy: -160.104 Base-Backbone interact. energy: -0.001 local terms energy: -163.987551 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -33.847 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -549.336028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.336028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.924199 (E_RNA) where: Base-Base interactions energy: -405.814 where: short stacking energy: -148.886 Base-Backbone interact. energy: -1.387 local terms energy: -142.723508 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -567.382462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.382462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.124470 (E_RNA) where: Base-Base interactions energy: -423.728 where: short stacking energy: -162.117 Base-Backbone interact. energy: -0.326 local terms energy: -144.070362 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -524.216619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.216619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.659875 (E_RNA) where: Base-Base interactions energy: -395.449 where: short stacking energy: -142.608 Base-Backbone interact. energy: -0.191 local terms energy: -129.019792 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -465.749543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.749543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.152769 (E_RNA) where: Base-Base interactions energy: -338.216 where: short stacking energy: -114.271 Base-Backbone interact. energy: -0.075 local terms energy: -130.861958 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -36.386 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -501.140847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.140847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.330460 (E_RNA) where: Base-Base interactions energy: -366.585 where: short stacking energy: -140.904 Base-Backbone interact. energy: -0.258 local terms energy: -136.487805 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -399.778371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.778371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.147525 (E_RNA) where: Base-Base interactions energy: -280.801 where: short stacking energy: -105.751 Base-Backbone interact. energy: 0.303 local terms energy: -134.648870 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -28.632 Dist. restrs. and SS energy: 15.369 (S_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: 100 Temperature: 1.350000 Total energy: -391.886511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.886511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.851178 (E_RNA) where: Base-Base interactions energy: -300.443 where: short stacking energy: -113.341 Base-Backbone interact. energy: 0.622 local terms energy: -103.029688 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -27.861 Dist. restrs. and SS energy: 10.965 (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: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -607.521794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.521794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.604434 (E_RNA) where: Base-Base interactions energy: -442.520 where: short stacking energy: -170.310 Base-Backbone interact. energy: -0.001 local terms energy: -165.083452 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -52.418 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -596.594410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.594410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.033094 (E_RNA) where: Base-Base interactions energy: -425.934 where: short stacking energy: -165.092 Base-Backbone interact. energy: -0.006 local terms energy: -171.092445 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -34.566 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -583.125890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.125890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.330090 (E_RNA) where: Base-Base interactions energy: -425.031 where: short stacking energy: -162.591 Base-Backbone interact. energy: -0.152 local terms energy: -158.157512 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -583.661622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.661622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.890084 (E_RNA) where: Base-Base interactions energy: -426.836 where: short stacking energy: -162.760 Base-Backbone interact. energy: -0.014 local terms energy: -157.040883 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -532.066837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.066837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.564428 (E_RNA) where: Base-Base interactions energy: -387.529 where: short stacking energy: -141.574 Base-Backbone interact. energy: 0.410 local terms energy: -145.445796 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -44.557 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -517.169312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.169312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.751758 (E_RNA) where: Base-Base interactions energy: -381.760 where: short stacking energy: -135.065 Base-Backbone interact. energy: -0.679 local terms energy: -135.313016 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -483.187383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.187383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.644543 (E_RNA) where: Base-Base interactions energy: -371.208 where: short stacking energy: -131.217 Base-Backbone interact. energy: -0.367 local terms energy: -114.069311 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -33.858 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -508.461907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.461907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.680944 (E_RNA) where: Base-Base interactions energy: -388.135 where: short stacking energy: -139.116 Base-Backbone interact. energy: -0.835 local terms energy: -119.711065 where: bonds (distance) C4'-P energy: -12.729 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -38.264 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -420.792496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.792496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.959284 (E_RNA) where: Base-Base interactions energy: -316.777 where: short stacking energy: -103.012 Base-Backbone interact. energy: 3.322 local terms energy: -112.504022 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -28.782 Dist. restrs. and SS energy: 5.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -414.194829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.194829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.967881 (E_RNA) where: Base-Base interactions energy: -296.620 where: short stacking energy: -106.899 Base-Backbone interact. energy: 0.050 local terms energy: -120.397495 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -28.888 Dist. restrs. and SS energy: 2.773 (S_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: 102 Temperature: 0.900000 Total energy: -608.547963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.547963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.872055 (E_RNA) where: Base-Base interactions energy: -434.958 where: short stacking energy: -168.051 Base-Backbone interact. energy: -0.001 local terms energy: -173.913092 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -596.734544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.734544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.321541 (E_RNA) where: Base-Base interactions energy: -439.265 where: short stacking energy: -170.061 Base-Backbone interact. energy: -0.175 local terms energy: -157.881113 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -586.462957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.462957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.609613 (E_RNA) where: Base-Base interactions energy: -427.066 where: short stacking energy: -164.626 Base-Backbone interact. energy: -0.007 local terms energy: -160.556037 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -585.011172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.011172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.252035 (E_RNA) where: Base-Base interactions energy: -430.775 where: short stacking energy: -164.366 Base-Backbone interact. energy: -0.001 local terms energy: -154.475218 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -529.909315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.909315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.578568 (E_RNA) where: Base-Base interactions energy: -376.293 where: short stacking energy: -131.629 Base-Backbone interact. energy: 0.159 local terms energy: -154.444225 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -516.444066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.444066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.873680 (E_RNA) where: Base-Base interactions energy: -388.264 where: short stacking energy: -137.342 Base-Backbone interact. energy: 0.564 local terms energy: -131.172992 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -524.234186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.234186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.162723 (E_RNA) where: Base-Base interactions energy: -399.045 where: short stacking energy: -148.139 Base-Backbone interact. energy: 3.637 local terms energy: -129.754678 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -39.354 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -488.544656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.544656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.237799 (E_RNA) where: Base-Base interactions energy: -353.344 where: short stacking energy: -126.082 Base-Backbone interact. energy: -0.925 local terms energy: -141.969400 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 7.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -417.952650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.952650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.006086 (E_RNA) where: Base-Base interactions energy: -323.110 where: short stacking energy: -113.276 Base-Backbone interact. energy: -0.655 local terms energy: -99.240536 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -29.787 Dist. restrs. and SS energy: 5.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -401.229008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.229008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.180256 (E_RNA) where: Base-Base interactions energy: -288.808 where: short stacking energy: -97.203 Base-Backbone interact. energy: -1.505 local terms energy: -122.129916 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -28.844 Dist. restrs. and SS energy: 9.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -607.852496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.852496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.097766 (E_RNA) where: Base-Base interactions energy: -444.773 where: short stacking energy: -169.287 Base-Backbone interact. energy: -0.000 local terms energy: -163.324335 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -595.790132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.790132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.911226 (E_RNA) where: Base-Base interactions energy: -437.681 where: short stacking energy: -166.227 Base-Backbone interact. energy: -0.001 local terms energy: -158.229119 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -590.002848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.002848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.350855 (E_RNA) where: Base-Base interactions energy: -427.782 where: short stacking energy: -161.379 Base-Backbone interact. energy: -0.003 local terms energy: -162.565668 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -540.739351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.739351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.143322 (E_RNA) where: Base-Base interactions energy: -398.260 where: short stacking energy: -141.729 Base-Backbone interact. energy: 1.776 local terms energy: -144.659611 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -42.668 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -576.381595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.381595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.678768 (E_RNA) where: Base-Base interactions energy: -430.922 where: short stacking energy: -161.261 Base-Backbone interact. energy: -0.123 local terms energy: -145.633555 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -526.895343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.895343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.992152 (E_RNA) where: Base-Base interactions energy: -393.822 where: short stacking energy: -148.064 Base-Backbone interact. energy: 6.308 local terms energy: -140.478093 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -510.897796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.897796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.002896 (E_RNA) where: Base-Base interactions energy: -363.133 where: short stacking energy: -130.720 Base-Backbone interact. energy: -1.099 local terms energy: -149.771774 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -39.145 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -505.460672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.460672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.767839 (E_RNA) where: Base-Base interactions energy: -379.302 where: short stacking energy: -134.827 Base-Backbone interact. energy: 0.639 local terms energy: -132.105414 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 5.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -432.378203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.378203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.672980 (E_RNA) where: Base-Base interactions energy: -333.288 where: short stacking energy: -119.040 Base-Backbone interact. energy: 5.221 local terms energy: -111.606038 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -27.555 Dist. restrs. and SS energy: 7.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -368.292974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.292974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.108168 (E_RNA) where: Base-Base interactions energy: -270.130 where: short stacking energy: -104.856 Base-Backbone interact. energy: -0.076 local terms energy: -108.330596 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -21.477 Dist. restrs. and SS energy: 8.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.428 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -603.416144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.416144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.718957 (E_RNA) where: Base-Base interactions energy: -434.518 where: short stacking energy: -166.829 Base-Backbone interact. energy: -0.003 local terms energy: -169.198289 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -597.628364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.628364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.827883 (E_RNA) where: Base-Base interactions energy: -436.531 where: short stacking energy: -164.982 Base-Backbone interact. energy: -0.016 local terms energy: -161.808542 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -580.273079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.273079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.752225 (E_RNA) where: Base-Base interactions energy: -426.598 where: short stacking energy: -161.666 Base-Backbone interact. energy: -0.074 local terms energy: -154.079306 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -554.211629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.211629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.915116 (E_RNA) where: Base-Base interactions energy: -409.040 where: short stacking energy: -152.143 Base-Backbone interact. energy: -0.864 local terms energy: -145.010791 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -593.436994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.436994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.767159 (E_RNA) where: Base-Base interactions energy: -435.108 where: short stacking energy: -169.414 Base-Backbone interact. energy: -0.002 local terms energy: -158.657734 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -520.217951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.217951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.198588 (E_RNA) where: Base-Base interactions energy: -387.976 where: short stacking energy: -143.993 Base-Backbone interact. energy: 2.480 local terms energy: -139.703096 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -42.506 Dist. restrs. and SS energy: 4.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -512.942004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.942004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.402421 (E_RNA) where: Base-Base interactions energy: -379.054 where: short stacking energy: -141.418 Base-Backbone interact. energy: -0.143 local terms energy: -138.204766 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: 4.460 (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: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -502.902840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.902840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.895194 (E_RNA) where: Base-Base interactions energy: -367.714 where: short stacking energy: -133.922 Base-Backbone interact. energy: -1.392 local terms energy: -136.789377 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -421.431091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.431091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.435835 (E_RNA) where: Base-Base interactions energy: -328.294 where: short stacking energy: -124.183 Base-Backbone interact. energy: 0.888 local terms energy: -100.029509 where: bonds (distance) C4'-P energy: -10.416 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -5.590 tors. eta vs tors. theta energy: -27.914 Dist. restrs. and SS energy: 6.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -378.371542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.371542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.037723 (E_RNA) where: Base-Base interactions energy: -281.935 where: short stacking energy: -104.740 Base-Backbone interact. energy: 3.011 local terms energy: -111.112826 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -26.623 Dist. restrs. and SS energy: 11.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -596.539602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.539602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.767254 (E_RNA) where: Base-Base interactions energy: -432.962 where: short stacking energy: -167.882 Base-Backbone interact. energy: -0.167 local terms energy: -164.003670 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -591.018125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.018125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.233325 (E_RNA) where: Base-Base interactions energy: -428.824 where: short stacking energy: -161.316 Base-Backbone interact. energy: -0.001 local terms energy: -162.408644 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -597.883316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.883316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.069037 (E_RNA) where: Base-Base interactions energy: -427.183 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.005 local terms energy: -170.880308 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -581.756383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.756383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.235667 (E_RNA) where: Base-Base interactions energy: -437.748 where: short stacking energy: -163.293 Base-Backbone interact. energy: -0.001 local terms energy: -144.487334 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -541.781966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.781966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.501348 (E_RNA) where: Base-Base interactions energy: -406.661 where: short stacking energy: -148.786 Base-Backbone interact. energy: -0.324 local terms energy: -135.515916 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -41.429 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -515.885985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.885985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.783841 (E_RNA) where: Base-Base interactions energy: -381.843 where: short stacking energy: -134.965 Base-Backbone interact. energy: -0.090 local terms energy: -136.850226 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -521.819516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.819516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.603759 (E_RNA) where: Base-Base interactions energy: -389.816 where: short stacking energy: -143.959 Base-Backbone interact. energy: 1.281 local terms energy: -134.068222 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -439.425376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.425376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.859041 (E_RNA) where: Base-Base interactions energy: -326.378 where: short stacking energy: -106.851 Base-Backbone interact. energy: -0.319 local terms energy: -116.161966 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -27.877 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -488.942084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.942084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.490278 (E_RNA) where: Base-Base interactions energy: -370.499 where: short stacking energy: -137.666 Base-Backbone interact. energy: 2.153 local terms energy: -125.144237 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -39.663 Dist. restrs. and SS energy: 4.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -371.697289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.697289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.999075 (E_RNA) where: Base-Base interactions energy: -278.868 where: short stacking energy: -105.291 Base-Backbone interact. energy: -0.317 local terms energy: -99.814170 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -23.382 Dist. restrs. and SS energy: 7.302 (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: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -602.573810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.573810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.735284 (E_RNA) where: Base-Base interactions energy: -439.209 where: short stacking energy: -165.106 Base-Backbone interact. energy: -0.002 local terms energy: -163.523807 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -599.301695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.301695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.455621 (E_RNA) where: Base-Base interactions energy: -434.055 where: short stacking energy: -169.359 Base-Backbone interact. energy: -0.001 local terms energy: -165.400149 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -601.235749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.235749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.784878 (E_RNA) where: Base-Base interactions energy: -433.285 where: short stacking energy: -164.124 Base-Backbone interact. energy: -0.000 local terms energy: -168.499636 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -588.901049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.901049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.111285 (E_RNA) where: Base-Base interactions energy: -431.753 where: short stacking energy: -164.997 Base-Backbone interact. energy: -0.157 local terms energy: -157.201921 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -554.780078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.780078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.594753 (E_RNA) where: Base-Base interactions energy: -413.164 where: short stacking energy: -142.375 Base-Backbone interact. energy: -0.917 local terms energy: -141.513093 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -41.872 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -505.293140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.293140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.677277 (E_RNA) where: Base-Base interactions energy: -372.697 where: short stacking energy: -136.868 Base-Backbone interact. energy: 0.281 local terms energy: -134.261240 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -535.853676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.853676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.093546 (E_RNA) where: Base-Base interactions energy: -388.202 where: short stacking energy: -143.217 Base-Backbone interact. energy: -2.919 local terms energy: -145.972615 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -446.108691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.108691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.664683 (E_RNA) where: Base-Base interactions energy: -329.431 where: short stacking energy: -121.874 Base-Backbone interact. energy: 0.103 local terms energy: -120.336966 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -28.998 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -505.506164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.506164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.257908 (E_RNA) where: Base-Base interactions energy: -384.741 where: short stacking energy: -142.707 Base-Backbone interact. energy: 4.917 local terms energy: -128.433713 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -43.167 Dist. restrs. and SS energy: 2.752 (S_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: 106 Temperature: 1.350000 Total energy: -400.487797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.487797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.012889 (E_RNA) where: Base-Base interactions energy: -305.045 where: short stacking energy: -116.078 Base-Backbone interact. energy: -0.224 local terms energy: -106.743664 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -21.104 Dist. restrs. and SS energy: 11.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -596.410750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.410750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.850990 (E_RNA) where: Base-Base interactions energy: -435.448 where: short stacking energy: -171.882 Base-Backbone interact. energy: -0.368 local terms energy: -161.035387 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -596.360476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.360476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.547265 (E_RNA) where: Base-Base interactions energy: -436.148 where: short stacking energy: -167.598 Base-Backbone interact. energy: -0.007 local terms energy: -160.391854 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -597.497923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.497923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.094049 (E_RNA) where: Base-Base interactions energy: -434.484 where: short stacking energy: -164.647 Base-Backbone interact. energy: -0.000 local terms energy: -163.609381 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -34.124 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -590.455502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.455502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.459603 (E_RNA) where: Base-Base interactions energy: -428.102 where: short stacking energy: -155.489 Base-Backbone interact. energy: -0.002 local terms energy: -162.356157 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -535.511584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.511584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.269416 (E_RNA) where: Base-Base interactions energy: -395.652 where: short stacking energy: -141.037 Base-Backbone interact. energy: 2.347 local terms energy: -142.964821 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -39.582 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -532.863500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.863500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.694366 (E_RNA) where: Base-Base interactions energy: -395.074 where: short stacking energy: -143.129 Base-Backbone interact. energy: 0.112 local terms energy: -138.732301 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -42.132 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -499.471603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.471603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.232973 (E_RNA) where: Base-Base interactions energy: -369.487 where: short stacking energy: -133.343 Base-Backbone interact. energy: -1.592 local terms energy: -130.154301 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -36.952 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -512.072847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.072847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.872944 (E_RNA) where: Base-Base interactions energy: -376.480 where: short stacking energy: -137.381 Base-Backbone interact. energy: -2.108 local terms energy: -135.284481 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -420.781563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.781563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.261137 (E_RNA) where: Base-Base interactions energy: -309.964 where: short stacking energy: -107.475 Base-Backbone interact. energy: -1.308 local terms energy: -115.384750 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -25.892 Dist. restrs. and SS energy: 5.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -383.023276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.023276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.682350 (E_RNA) where: Base-Base interactions energy: -284.183 where: short stacking energy: -108.261 Base-Backbone interact. energy: -0.181 local terms energy: -116.318846 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -24.567 Dist. restrs. and SS energy: 17.659 (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: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -596.687992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.687992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.118890 (E_RNA) where: Base-Base interactions energy: -438.946 where: short stacking energy: -166.923 Base-Backbone interact. energy: -0.005 local terms energy: -158.168440 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -597.009020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.009020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.255059 (E_RNA) where: Base-Base interactions energy: -434.211 where: short stacking energy: -169.387 Base-Backbone interact. energy: -0.130 local terms energy: -162.914080 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -587.839819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.839819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.210294 (E_RNA) where: Base-Base interactions energy: -434.619 where: short stacking energy: -171.167 Base-Backbone interact. energy: -0.076 local terms energy: -153.515578 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -574.696885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.696885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.227636 (E_RNA) where: Base-Base interactions energy: -418.283 where: short stacking energy: -158.071 Base-Backbone interact. energy: -0.022 local terms energy: -156.922702 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -548.225066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.225066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.232240 (E_RNA) where: Base-Base interactions energy: -415.089 where: short stacking energy: -146.496 Base-Backbone interact. energy: -0.650 local terms energy: -133.492707 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -524.727589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.727589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.790055 (E_RNA) where: Base-Base interactions energy: -378.883 where: short stacking energy: -137.573 Base-Backbone interact. energy: -1.403 local terms energy: -145.504066 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -43.061 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -530.518267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.518267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.980457 (E_RNA) where: Base-Base interactions energy: -393.449 where: short stacking energy: -138.775 Base-Backbone interact. energy: -0.030 local terms energy: -138.501682 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -505.329681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.329681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.460329 (E_RNA) where: Base-Base interactions energy: -373.697 where: short stacking energy: -139.983 Base-Backbone interact. energy: 1.847 local terms energy: -138.610070 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -34.000 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -417.115589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.115589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.918637 (E_RNA) where: Base-Base interactions energy: -314.541 where: short stacking energy: -122.376 Base-Backbone interact. energy: -0.396 local terms energy: -111.982342 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -34.287 Dist. restrs. and SS energy: 9.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -372.810298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.810298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.985543 (E_RNA) where: Base-Base interactions energy: -271.814 where: short stacking energy: -96.542 Base-Backbone interact. energy: -0.593 local terms energy: -109.931721 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -6.992 tors. eta vs tors. theta energy: -24.952 Dist. restrs. and SS energy: 9.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -598.264423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.264423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.460939 (E_RNA) where: Base-Base interactions energy: -434.018 where: short stacking energy: -165.982 Base-Backbone interact. energy: -0.295 local terms energy: -164.147173 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -599.379503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.379503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.499723 (E_RNA) where: Base-Base interactions energy: -437.422 where: short stacking energy: -162.123 Base-Backbone interact. energy: -0.001 local terms energy: -162.077041 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -587.877239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.877239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.706920 (E_RNA) where: Base-Base interactions energy: -430.934 where: short stacking energy: -169.908 Base-Backbone interact. energy: -0.058 local terms energy: -157.715176 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -580.499527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.499527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.272750 (E_RNA) where: Base-Base interactions energy: -420.953 where: short stacking energy: -161.582 Base-Backbone interact. energy: -0.412 local terms energy: -159.907571 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -536.602893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.602893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.335657 (E_RNA) where: Base-Base interactions energy: -397.542 where: short stacking energy: -145.599 Base-Backbone interact. energy: 0.075 local terms energy: -139.868475 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -528.231876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.231876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.192658 (E_RNA) where: Base-Base interactions energy: -393.597 where: short stacking energy: -137.116 Base-Backbone interact. energy: -1.180 local terms energy: -137.415320 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -508.369293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.369293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.751121 (E_RNA) where: Base-Base interactions energy: -392.394 where: short stacking energy: -138.118 Base-Backbone interact. energy: 3.258 local terms energy: -122.614896 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -491.863258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.863258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.144357 (E_RNA) where: Base-Base interactions energy: -369.160 where: short stacking energy: -128.860 Base-Backbone interact. energy: 0.650 local terms energy: -124.634368 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -410.053404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.053404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.631398 (E_RNA) where: Base-Base interactions energy: -325.893 where: short stacking energy: -112.699 Base-Backbone interact. energy: 4.273 local terms energy: -100.314659 where: bonds (distance) C4'-P energy: -7.463 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -29.578 Dist. restrs. and SS energy: 11.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -421.684399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.684399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.633621 (E_RNA) where: Base-Base interactions energy: -324.411 where: short stacking energy: -104.965 Base-Backbone interact. energy: 1.363 local terms energy: -104.585703 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -23.241 Dist. restrs. and SS energy: 5.949 (S_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: 110 Temperature: 0.900000 Total energy: -596.373470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.373470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.643407 (E_RNA) where: Base-Base interactions energy: -438.897 where: short stacking energy: -168.224 Base-Backbone interact. energy: -0.001 local terms energy: -157.745539 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -599.377272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.377272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.655561 (E_RNA) where: Base-Base interactions energy: -436.292 where: short stacking energy: -169.829 Base-Backbone interact. energy: -0.001 local terms energy: -163.363189 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -584.450772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.450772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.131955 (E_RNA) where: Base-Base interactions energy: -424.568 where: short stacking energy: -165.852 Base-Backbone interact. energy: -0.010 local terms energy: -160.554512 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -593.246755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.246755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.434672 (E_RNA) where: Base-Base interactions energy: -434.577 where: short stacking energy: -164.369 Base-Backbone interact. energy: -0.000 local terms energy: -160.402734 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.546 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -547.631376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.631376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.479187 (E_RNA) where: Base-Base interactions energy: -407.203 where: short stacking energy: -148.219 Base-Backbone interact. energy: 0.977 local terms energy: -142.345830 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -518.830909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.830909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.369326 (E_RNA) where: Base-Base interactions energy: -374.467 where: short stacking energy: -137.656 Base-Backbone interact. energy: -0.493 local terms energy: -144.409461 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -38.979 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -512.796297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.796297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.966575 (E_RNA) where: Base-Base interactions energy: -389.493 where: short stacking energy: -136.685 Base-Backbone interact. energy: -0.217 local terms energy: -124.256134 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -37.143 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -459.296065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.296065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.480169 (E_RNA) where: Base-Base interactions energy: -341.149 where: short stacking energy: -119.389 Base-Backbone interact. energy: 5.846 local terms energy: -126.177810 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -429.671638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.671638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.253467 (E_RNA) where: Base-Base interactions energy: -323.046 where: short stacking energy: -114.244 Base-Backbone interact. energy: -0.556 local terms energy: -109.651427 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -28.792 Dist. restrs. and SS energy: 3.582 (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: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -378.146720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.146720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.171851 (E_RNA) where: Base-Base interactions energy: -294.581 where: short stacking energy: -99.883 Base-Backbone interact. energy: 0.193 local terms energy: -92.783630 where: bonds (distance) C4'-P energy: -12.279 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -20.999 Dist. restrs. and SS energy: 9.025 (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: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -597.889076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.889076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.553458 (E_RNA) where: Base-Base interactions energy: -426.819 where: short stacking energy: -169.890 Base-Backbone interact. energy: -0.003 local terms energy: -171.731015 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -52.443 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -593.787044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.787044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.260313 (E_RNA) where: Base-Base interactions energy: -427.865 where: short stacking energy: -165.927 Base-Backbone interact. energy: -0.002 local terms energy: -166.392903 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -586.642990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.642990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.991896 (E_RNA) where: Base-Base interactions energy: -433.817 where: short stacking energy: -168.201 Base-Backbone interact. energy: -0.054 local terms energy: -153.121459 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -583.105043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.105043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.350710 (E_RNA) where: Base-Base interactions energy: -430.934 where: short stacking energy: -164.351 Base-Backbone interact. energy: -0.003 local terms energy: -153.137680 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -530.067033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.067033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.672800 (E_RNA) where: Base-Base interactions energy: -393.743 where: short stacking energy: -134.445 Base-Backbone interact. energy: -1.776 local terms energy: -135.153574 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -515.261924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.261924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.584743 (E_RNA) where: Base-Base interactions energy: -394.113 where: short stacking energy: -140.577 Base-Backbone interact. energy: -0.136 local terms energy: -121.335570 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -510.341821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.341821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.766842 (E_RNA) where: Base-Base interactions energy: -389.667 where: short stacking energy: -135.834 Base-Backbone interact. energy: 0.100 local terms energy: -121.200596 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -34.495 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -453.321215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.321215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.751096 (E_RNA) where: Base-Base interactions energy: -337.934 where: short stacking energy: -112.133 Base-Backbone interact. energy: -1.134 local terms energy: -115.682629 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -28.118 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -481.046334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.046334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.834298 (E_RNA) where: Base-Base interactions energy: -348.324 where: short stacking energy: -120.776 Base-Backbone interact. energy: 1.705 local terms energy: -139.215280 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -36.924 Dist. restrs. and SS energy: 4.788 (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: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -357.212906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.212906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.793406 (E_RNA) where: Base-Base interactions energy: -272.023 where: short stacking energy: -86.831 Base-Backbone interact. energy: -1.893 local terms energy: -94.877819 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -11.340 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -18.816 Dist. restrs. and SS energy: 11.580 (S_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: 112 Temperature: 0.900000 Total energy: -606.590980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.590980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.980580 (E_RNA) where: Base-Base interactions energy: -439.976 where: short stacking energy: -168.264 Base-Backbone interact. energy: -0.001 local terms energy: -167.002998 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -589.990515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.990515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.227002 (E_RNA) where: Base-Base interactions energy: -435.277 where: short stacking energy: -166.169 Base-Backbone interact. energy: -0.011 local terms energy: -154.938927 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -594.205786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.205786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.515979 (E_RNA) where: Base-Base interactions energy: -437.064 where: short stacking energy: -166.469 Base-Backbone interact. energy: -0.125 local terms energy: -158.588568 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -591.800556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.800556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.905212 (E_RNA) where: Base-Base interactions energy: -431.049 where: short stacking energy: -163.684 Base-Backbone interact. energy: -0.002 local terms energy: -160.854386 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -536.510176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.510176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.747092 (E_RNA) where: Base-Base interactions energy: -411.142 where: short stacking energy: -145.168 Base-Backbone interact. energy: -0.056 local terms energy: -125.549156 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -507.535746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.535746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.377267 (E_RNA) where: Base-Base interactions energy: -378.115 where: short stacking energy: -127.198 Base-Backbone interact. energy: 0.540 local terms energy: -131.802318 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -35.660 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -517.629286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.629286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.204393 (E_RNA) where: Base-Base interactions energy: -389.996 where: short stacking energy: -138.197 Base-Backbone interact. energy: -1.962 local terms energy: -127.245721 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -430.931096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.931096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.774781 (E_RNA) where: Base-Base interactions energy: -315.856 where: short stacking energy: -112.389 Base-Backbone interact. energy: 1.099 local terms energy: -122.018251 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -25.037 Dist. restrs. and SS energy: 5.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -480.718109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.718109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.837619 (E_RNA) where: Base-Base interactions energy: -353.801 where: short stacking energy: -136.530 Base-Backbone interact. energy: 0.240 local terms energy: -134.276206 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -36.429 Dist. restrs. and SS energy: 7.120 (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: 7 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -366.720620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.720620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.236180 (E_RNA) where: Base-Base interactions energy: -274.908 where: short stacking energy: -91.932 Base-Backbone interact. energy: -0.703 local terms energy: -99.624676 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -22.284 Dist. restrs. and SS energy: 8.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -606.314884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.314884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.594812 (E_RNA) where: Base-Base interactions energy: -438.502 where: short stacking energy: -168.496 Base-Backbone interact. energy: -0.000 local terms energy: -169.475142 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -53.273 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -590.153687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.153687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.696569 (E_RNA) where: Base-Base interactions energy: -430.188 where: short stacking energy: -167.339 Base-Backbone interact. energy: -0.212 local terms energy: -160.297117 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -592.582750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.582750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.866759 (E_RNA) where: Base-Base interactions energy: -432.134 where: short stacking energy: -170.040 Base-Backbone interact. energy: -0.008 local terms energy: -160.724838 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -583.063875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.063875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.294870 (E_RNA) where: Base-Base interactions energy: -428.523 where: short stacking energy: -158.066 Base-Backbone interact. energy: -0.004 local terms energy: -155.816580 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -530.403247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.403247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.117676 (E_RNA) where: Base-Base interactions energy: -392.649 where: short stacking energy: -140.751 Base-Backbone interact. energy: -0.467 local terms energy: -138.001386 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -41.396 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -536.280139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.280139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.218548 (E_RNA) where: Base-Base interactions energy: -394.813 where: short stacking energy: -148.731 Base-Backbone interact. energy: 1.748 local terms energy: -146.153239 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -39.812 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -508.630190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.630190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.959015 (E_RNA) where: Base-Base interactions energy: -366.005 where: short stacking energy: -130.260 Base-Backbone interact. energy: 0.333 local terms energy: -146.287353 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 3.329 (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: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -492.672475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.672475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.865057 (E_RNA) where: Base-Base interactions energy: -381.148 where: short stacking energy: -144.879 Base-Backbone interact. energy: 1.274 local terms energy: -117.990251 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 5.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -428.064950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.064950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.069242 (E_RNA) where: Base-Base interactions energy: -313.578 where: short stacking energy: -108.818 Base-Backbone interact. energy: 0.339 local terms energy: -118.830357 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -25.280 Dist. restrs. and SS energy: 4.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -371.876652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.876652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.073014 (E_RNA) where: Base-Base interactions energy: -292.791 where: short stacking energy: -111.572 Base-Backbone interact. energy: 1.429 local terms energy: -95.737142 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -20.637 Dist. restrs. and SS energy: 15.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -598.825866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.825866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.040237 (E_RNA) where: Base-Base interactions energy: -434.017 where: short stacking energy: -166.650 Base-Backbone interact. energy: 0.352 local terms energy: -165.374770 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -602.708940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.708940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.245643 (E_RNA) where: Base-Base interactions energy: -438.256 where: short stacking energy: -163.908 Base-Backbone interact. energy: -0.786 local terms energy: -164.203304 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -597.847577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.847577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.158307 (E_RNA) where: Base-Base interactions energy: -433.082 where: short stacking energy: -165.126 Base-Backbone interact. energy: -0.008 local terms energy: -165.068441 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -576.423871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.423871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.634222 (E_RNA) where: Base-Base interactions energy: -421.123 where: short stacking energy: -165.125 Base-Backbone interact. energy: -0.024 local terms energy: -155.487107 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -542.687782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.687782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.524892 (E_RNA) where: Base-Base interactions energy: -410.435 where: short stacking energy: -150.997 Base-Backbone interact. energy: 3.678 local terms energy: -137.768283 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -539.613810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.613810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.856421 (E_RNA) where: Base-Base interactions energy: -406.231 where: short stacking energy: -147.333 Base-Backbone interact. energy: -0.137 local terms energy: -133.489180 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -40.983 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -515.541943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.541943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.731583 (E_RNA) where: Base-Base interactions energy: -402.300 where: short stacking energy: -137.126 Base-Backbone interact. energy: -0.357 local terms energy: -113.075205 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -505.926606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.926606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.665328 (E_RNA) where: Base-Base interactions energy: -383.232 where: short stacking energy: -132.866 Base-Backbone interact. energy: -0.324 local terms energy: -123.109357 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -435.554829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.554829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.594711 (E_RNA) where: Base-Base interactions energy: -325.037 where: short stacking energy: -107.942 Base-Backbone interact. energy: 6.008 local terms energy: -120.565853 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -27.425 Dist. restrs. and SS energy: 4.040 (S_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: 114 Temperature: 1.350000 Total energy: -404.328483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.328483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.398886 (E_RNA) where: Base-Base interactions energy: -289.399 where: short stacking energy: -105.958 Base-Backbone interact. energy: -0.819 local terms energy: -120.180746 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -29.810 Dist. restrs. and SS energy: 6.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -596.397829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.397829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.447672 (E_RNA) where: Base-Base interactions energy: -434.930 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.002 local terms energy: -161.515982 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -595.246798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.246798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.454475 (E_RNA) where: Base-Base interactions energy: -442.911 where: short stacking energy: -169.094 Base-Backbone interact. energy: -0.291 local terms energy: -152.251623 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -597.480698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.480698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.529437 (E_RNA) where: Base-Base interactions energy: -429.129 where: short stacking energy: -165.042 Base-Backbone interact. energy: -0.000 local terms energy: -168.399803 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -51.361 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -584.750637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.750637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.560460 (E_RNA) where: Base-Base interactions energy: -438.394 where: short stacking energy: -169.125 Base-Backbone interact. energy: -0.002 local terms energy: -147.607091 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -519.671118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.671118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.770656 (E_RNA) where: Base-Base interactions energy: -375.971 where: short stacking energy: -139.347 Base-Backbone interact. energy: 0.005 local terms energy: -147.804181 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -41.701 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -511.120859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.120859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.336224 (E_RNA) where: Base-Base interactions energy: -381.641 where: short stacking energy: -135.377 Base-Backbone interact. energy: 0.710 local terms energy: -130.405116 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -513.207267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.207267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.074267 (E_RNA) where: Base-Base interactions energy: -384.703 where: short stacking energy: -136.158 Base-Backbone interact. energy: -0.683 local terms energy: -130.687838 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 2.867 (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: 115 Temperature: 1.250000 Total energy: -505.053546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.053546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.715187 (E_RNA) where: Base-Base interactions energy: -383.438 where: short stacking energy: -141.774 Base-Backbone interact. energy: -0.211 local terms energy: -126.066122 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: 4.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -423.560722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.560722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.899531 (E_RNA) where: Base-Base interactions energy: -323.392 where: short stacking energy: -105.561 Base-Backbone interact. energy: 1.903 local terms energy: -110.410939 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -24.390 Dist. restrs. and SS energy: 8.339 (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: 115 Temperature: 1.350000 Total energy: -397.032091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.032091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.680249 (E_RNA) where: Base-Base interactions energy: -292.147 where: short stacking energy: -116.606 Base-Backbone interact. energy: -1.759 local terms energy: -119.774293 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -28.375 Dist. restrs. and SS energy: 16.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -599.026229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.026229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.543506 (E_RNA) where: Base-Base interactions energy: -438.794 where: short stacking energy: -166.127 Base-Backbone interact. energy: -0.008 local terms energy: -160.742369 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -597.866197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.866197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.178008 (E_RNA) where: Base-Base interactions energy: -432.764 where: short stacking energy: -162.787 Base-Backbone interact. energy: -0.127 local terms energy: -165.287206 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -585.014399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.014399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.584643 (E_RNA) where: Base-Base interactions energy: -427.193 where: short stacking energy: -162.456 Base-Backbone interact. energy: -0.243 local terms energy: -158.148922 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -581.958280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.958280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.257814 (E_RNA) where: Base-Base interactions energy: -426.063 where: short stacking energy: -163.147 Base-Backbone interact. energy: -0.423 local terms energy: -155.771641 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -51.902 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -517.334250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.334250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.125656 (E_RNA) where: Base-Base interactions energy: -389.487 where: short stacking energy: -133.320 Base-Backbone interact. energy: 1.357 local terms energy: -129.995373 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -533.471102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.471102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.121484 (E_RNA) where: Base-Base interactions energy: -393.032 where: short stacking energy: -143.398 Base-Backbone interact. energy: -0.512 local terms energy: -140.577364 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -520.797290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.797290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.538272 (E_RNA) where: Base-Base interactions energy: -386.618 where: short stacking energy: -138.943 Base-Backbone interact. energy: -0.996 local terms energy: -133.923701 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -504.036727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.036727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.058903 (E_RNA) where: Base-Base interactions energy: -373.434 where: short stacking energy: -130.577 Base-Backbone interact. energy: -0.359 local terms energy: -131.266132 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -380.096871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.096871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.763149 (E_RNA) where: Base-Base interactions energy: -287.978 where: short stacking energy: -106.868 Base-Backbone interact. energy: -0.519 local terms energy: -104.957397 where: bonds (distance) C4'-P energy: -11.315 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -28.883 Dist. restrs. and SS energy: 12.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -396.233379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.233379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.979945 (E_RNA) where: Base-Base interactions energy: -296.036 where: short stacking energy: -106.706 Base-Backbone interact. energy: 0.954 local terms energy: -111.897625 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -24.867 Dist. restrs. and SS energy: 10.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -603.584086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.584086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.854598 (E_RNA) where: Base-Base interactions energy: -441.643 where: short stacking energy: -172.536 Base-Backbone interact. energy: -0.158 local terms energy: -162.053133 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -52.483 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -594.527719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.527719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.838045 (E_RNA) where: Base-Base interactions energy: -426.243 where: short stacking energy: -163.983 Base-Backbone interact. energy: -0.001 local terms energy: -168.594071 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -585.841812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.841812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.102153 (E_RNA) where: Base-Base interactions energy: -429.442 where: short stacking energy: -162.200 Base-Backbone interact. energy: -0.095 local terms energy: -156.564737 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -584.639151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.639151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.949861 (E_RNA) where: Base-Base interactions energy: -433.139 where: short stacking energy: -162.661 Base-Backbone interact. energy: -0.022 local terms energy: -151.788218 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -523.359817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.359817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.996254 (E_RNA) where: Base-Base interactions energy: -384.044 where: short stacking energy: -135.423 Base-Backbone interact. energy: 1.454 local terms energy: -142.406347 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -38.241 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -517.706023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.706023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.835204 (E_RNA) where: Base-Base interactions energy: -382.326 where: short stacking energy: -138.820 Base-Backbone interact. energy: 3.409 local terms energy: -140.918691 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -44.817 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -503.947598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.947598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.651336 (E_RNA) where: Base-Base interactions energy: -367.977 where: short stacking energy: -133.189 Base-Backbone interact. energy: -0.288 local terms energy: -138.386116 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -37.480 Dist. restrs. and SS energy: 2.704 (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: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -490.577773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.577773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.559730 (E_RNA) where: Base-Base interactions energy: -373.713 where: short stacking energy: -135.455 Base-Backbone interact. energy: -0.648 local terms energy: -118.198127 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -34.584 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -376.449835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.449835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.114744 (E_RNA) where: Base-Base interactions energy: -280.256 where: short stacking energy: -104.218 Base-Backbone interact. energy: 5.016 local terms energy: -106.945318 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -15.879 Dist. restrs. and SS energy: 5.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -419.769144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.769144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.943933 (E_RNA) where: Base-Base interactions energy: -311.737 where: short stacking energy: -111.253 Base-Backbone interact. energy: 4.156 local terms energy: -119.362802 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -27.501 Dist. restrs. and SS energy: 7.175 (S_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: 118 Temperature: 0.900000 Total energy: -598.996003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.996003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.300918 (E_RNA) where: Base-Base interactions energy: -439.088 where: short stacking energy: -168.022 Base-Backbone interact. energy: -0.004 local terms energy: -160.208818 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -598.534822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.534822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.346032 (E_RNA) where: Base-Base interactions energy: -433.356 where: short stacking energy: -166.390 Base-Backbone interact. energy: -0.029 local terms energy: -165.960390 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -587.973350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.973350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.323986 (E_RNA) where: Base-Base interactions energy: -434.359 where: short stacking energy: -167.904 Base-Backbone interact. energy: -0.010 local terms energy: -154.067861 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -52.462 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -575.258030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.258030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.579184 (E_RNA) where: Base-Base interactions energy: -419.831 where: short stacking energy: -161.182 Base-Backbone interact. energy: -0.002 local terms energy: -155.746022 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -531.590173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.590173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.219154 (E_RNA) where: Base-Base interactions energy: -393.599 where: short stacking energy: -145.589 Base-Backbone interact. energy: 0.094 local terms energy: -138.714849 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -520.164001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.164001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.281684 (E_RNA) where: Base-Base interactions energy: -383.942 where: short stacking energy: -139.187 Base-Backbone interact. energy: 0.537 local terms energy: -138.876260 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -510.889297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.889297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.970630 (E_RNA) where: Base-Base interactions energy: -366.210 where: short stacking energy: -133.137 Base-Backbone interact. energy: -0.131 local terms energy: -147.629721 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -491.178372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.178372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.836344 (E_RNA) where: Base-Base interactions energy: -359.699 where: short stacking energy: -128.156 Base-Backbone interact. energy: 2.265 local terms energy: -136.402163 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -427.337920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.337920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.767729 (E_RNA) where: Base-Base interactions energy: -306.074 where: short stacking energy: -100.678 Base-Backbone interact. energy: 0.034 local terms energy: -124.727865 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -26.946 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -361.571447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.571447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.134737 (E_RNA) where: Base-Base interactions energy: -262.957 where: short stacking energy: -93.603 Base-Backbone interact. energy: -0.815 local terms energy: -107.362939 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -23.269 Dist. restrs. and SS energy: 9.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -589.265229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.265229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.563246 (E_RNA) where: Base-Base interactions energy: -428.549 where: short stacking energy: -163.299 Base-Backbone interact. energy: -0.011 local terms energy: -161.003075 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -595.964988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.964988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.036696 (E_RNA) where: Base-Base interactions energy: -429.347 where: short stacking energy: -164.476 Base-Backbone interact. energy: -0.006 local terms energy: -166.683490 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -585.214214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.214214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.457897 (E_RNA) where: Base-Base interactions energy: -429.222 where: short stacking energy: -164.020 Base-Backbone interact. energy: 0.746 local terms energy: -156.981524 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -579.154017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.154017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.360467 (E_RNA) where: Base-Base interactions energy: -422.420 where: short stacking energy: -163.347 Base-Backbone interact. energy: -0.003 local terms energy: -156.937733 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -524.552332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.552332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.582372 (E_RNA) where: Base-Base interactions energy: -385.607 where: short stacking energy: -138.869 Base-Backbone interact. energy: 0.854 local terms energy: -140.829493 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -39.932 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -518.051746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.051746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.455735 (E_RNA) where: Base-Base interactions energy: -378.815 where: short stacking energy: -137.837 Base-Backbone interact. energy: 2.127 local terms energy: -143.767955 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -508.718965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.718965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.154541 (E_RNA) where: Base-Base interactions energy: -381.987 where: short stacking energy: -139.037 Base-Backbone interact. energy: -0.009 local terms energy: -128.158516 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -35.739 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -520.330717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.330717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.307208 (E_RNA) where: Base-Base interactions energy: -377.919 where: short stacking energy: -142.699 Base-Backbone interact. energy: 0.279 local terms energy: -145.667313 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -438.552605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.552605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.001054 (E_RNA) where: Base-Base interactions energy: -326.845 where: short stacking energy: -115.975 Base-Backbone interact. energy: 0.600 local terms energy: -117.755986 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -28.359 Dist. restrs. and SS energy: 5.448 (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: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -389.530239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.530239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.579105 (E_RNA) where: Base-Base interactions energy: -296.541 where: short stacking energy: -108.021 Base-Backbone interact. energy: 5.793 local terms energy: -107.106147 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -25.060 Dist. restrs. and SS energy: 8.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -595.072272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.072272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.198944 (E_RNA) where: Base-Base interactions energy: -435.891 where: short stacking energy: -164.650 Base-Backbone interact. energy: -0.156 local terms energy: -161.509261 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.357 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -595.256332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.256332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.380319 (E_RNA) where: Base-Base interactions energy: -432.518 where: short stacking energy: -163.460 Base-Backbone interact. energy: -0.008 local terms energy: -164.170583 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -583.729856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.729856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.047782 (E_RNA) where: Base-Base interactions energy: -424.616 where: short stacking energy: -159.480 Base-Backbone interact. energy: -0.004 local terms energy: -159.427607 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -579.340070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.340070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.935439 (E_RNA) where: Base-Base interactions energy: -427.011 where: short stacking energy: -158.222 Base-Backbone interact. energy: -0.157 local terms energy: -152.767234 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -539.893975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.893975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.487871 (E_RNA) where: Base-Base interactions energy: -394.431 where: short stacking energy: -142.554 Base-Backbone interact. energy: 0.989 local terms energy: -147.045825 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -523.898924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.898924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.696829 (E_RNA) where: Base-Base interactions energy: -396.370 where: short stacking energy: -143.441 Base-Backbone interact. energy: 2.171 local terms energy: -131.497255 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -41.054 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -509.823299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.823299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.000901 (E_RNA) where: Base-Base interactions energy: -382.051 where: short stacking energy: -139.842 Base-Backbone interact. energy: 0.306 local terms energy: -134.255979 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -41.923 Dist. restrs. and SS energy: 6.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -502.838466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.838466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.760368 (E_RNA) where: Base-Base interactions energy: -375.084 where: short stacking energy: -135.781 Base-Backbone interact. energy: -0.844 local terms energy: -129.831627 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: 2.922 (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: 120 Temperature: 1.300000 Total energy: -431.229421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.229421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.444212 (E_RNA) where: Base-Base interactions energy: -314.245 where: short stacking energy: -105.645 Base-Backbone interact. energy: -0.757 local terms energy: -122.441741 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -27.491 Dist. restrs. and SS energy: 6.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -385.347810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.347810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.685282 (E_RNA) where: Base-Base interactions energy: -278.877 where: short stacking energy: -109.398 Base-Backbone interact. energy: -0.869 local terms energy: -111.939711 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -23.129 Dist. restrs. and SS energy: 6.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -605.202903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.202903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.425693 (E_RNA) where: Base-Base interactions energy: -436.375 where: short stacking energy: -166.388 Base-Backbone interact. energy: -0.001 local terms energy: -169.325094 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -596.412315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.412315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.849931 (E_RNA) where: Base-Base interactions energy: -432.043 where: short stacking energy: -167.333 Base-Backbone interact. energy: -0.003 local terms energy: -164.804046 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -586.836889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.836889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.091968 (E_RNA) where: Base-Base interactions energy: -431.579 where: short stacking energy: -159.753 Base-Backbone interact. energy: -0.000 local terms energy: -156.737551 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -592.176669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.176669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.366882 (E_RNA) where: Base-Base interactions energy: -438.252 where: short stacking energy: -166.741 Base-Backbone interact. energy: -0.158 local terms energy: -153.957238 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -512.253311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.253311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.471347 (E_RNA) where: Base-Base interactions energy: -375.232 where: short stacking energy: -131.447 Base-Backbone interact. energy: 0.256 local terms energy: -137.495758 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -34.803 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -524.934086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.934086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.793445 (E_RNA) where: Base-Base interactions energy: -386.905 where: short stacking energy: -136.266 Base-Backbone interact. energy: 1.209 local terms energy: -141.687250 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -495.137575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.137575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.928732 (E_RNA) where: Base-Base interactions energy: -361.802 where: short stacking energy: -129.297 Base-Backbone interact. energy: -0.460 local terms energy: -139.666803 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -42.034 Dist. restrs. and SS energy: 6.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -502.164753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.164753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.362950 (E_RNA) where: Base-Base interactions energy: -375.885 where: short stacking energy: -135.307 Base-Backbone interact. energy: -1.306 local terms energy: -128.171541 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -423.374312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.374312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.979061 (E_RNA) where: Base-Base interactions energy: -316.410 where: short stacking energy: -101.597 Base-Backbone interact. energy: 2.007 local terms energy: -114.576437 where: bonds (distance) C4'-P energy: -12.689 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -29.378 Dist. restrs. and SS energy: 5.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -380.384472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.384472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.957231 (E_RNA) where: Base-Base interactions energy: -279.437 where: short stacking energy: -104.611 Base-Backbone interact. energy: 1.196 local terms energy: -109.716281 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -22.347 Dist. restrs. and SS energy: 7.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -599.879314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.879314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.454789 (E_RNA) where: Base-Base interactions energy: -443.588 where: short stacking energy: -169.138 Base-Backbone interact. energy: -0.043 local terms energy: -156.956773 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -52.929 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -605.999724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.999724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.118064 (E_RNA) where: Base-Base interactions energy: -443.838 where: short stacking energy: -172.857 Base-Backbone interact. energy: -0.001 local terms energy: -163.233829 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -592.775859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.775859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.064866 (E_RNA) where: Base-Base interactions energy: -425.306 where: short stacking energy: -167.437 Base-Backbone interact. energy: -0.290 local terms energy: -167.469462 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -53.774 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -596.221133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.221133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.691188 (E_RNA) where: Base-Base interactions energy: -431.516 where: short stacking energy: -163.983 Base-Backbone interact. energy: -0.001 local terms energy: -165.174419 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -549.303862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.303862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.890422 (E_RNA) where: Base-Base interactions energy: -402.777 where: short stacking energy: -143.390 Base-Backbone interact. energy: -0.933 local terms energy: -146.180789 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -34.540 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -492.471844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.471844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.382082 (E_RNA) where: Base-Base interactions energy: -365.610 where: short stacking energy: -134.804 Base-Backbone interact. energy: -0.075 local terms energy: -132.697229 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 5.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -518.240827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.240827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.270810 (E_RNA) where: Base-Base interactions energy: -387.122 where: short stacking energy: -135.198 Base-Backbone interact. energy: -1.120 local terms energy: -132.028696 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -39.790 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -512.069893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.069893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.603379 (E_RNA) where: Base-Base interactions energy: -375.383 where: short stacking energy: -135.176 Base-Backbone interact. energy: 1.862 local terms energy: -142.082369 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -376.776128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.776128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.178865 (E_RNA) where: Base-Base interactions energy: -291.575 where: short stacking energy: -97.939 Base-Backbone interact. energy: 6.048 local terms energy: -97.651712 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -19.693 Dist. restrs. and SS energy: 6.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -416.142228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.142228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.943168 (E_RNA) where: Base-Base interactions energy: -311.155 where: short stacking energy: -102.418 Base-Backbone interact. energy: -2.105 local terms energy: -107.682843 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -23.122 Dist. restrs. and SS energy: 4.801 (S_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: 123 Temperature: 0.900000 Total energy: -592.176527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.176527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.329102 (E_RNA) where: Base-Base interactions energy: -436.900 where: short stacking energy: -170.066 Base-Backbone interact. energy: -0.017 local terms energy: -155.411918 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -598.663158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.663158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.926758 (E_RNA) where: Base-Base interactions energy: -439.153 where: short stacking energy: -172.318 Base-Backbone interact. energy: -0.004 local terms energy: -159.769321 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -51.558 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -591.909567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.909567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.117301 (E_RNA) where: Base-Base interactions energy: -432.427 where: short stacking energy: -165.855 Base-Backbone interact. energy: -0.001 local terms energy: -159.688671 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -584.816745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.816745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.131821 (E_RNA) where: Base-Base interactions energy: -426.556 where: short stacking energy: -168.212 Base-Backbone interact. energy: -0.123 local terms energy: -158.452861 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -535.696152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.696152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.939110 (E_RNA) where: Base-Base interactions energy: -389.709 where: short stacking energy: -144.697 Base-Backbone interact. energy: -0.952 local terms energy: -148.277891 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -524.932865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.932865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.848606 (E_RNA) where: Base-Base interactions energy: -389.159 where: short stacking energy: -144.306 Base-Backbone interact. energy: 0.320 local terms energy: -139.009444 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 2.916 (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: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -505.791005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.791005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.432212 (E_RNA) where: Base-Base interactions energy: -379.055 where: short stacking energy: -138.360 Base-Backbone interact. energy: -0.286 local terms energy: -129.091074 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -40.504 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -504.893061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.893061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.289983 (E_RNA) where: Base-Base interactions energy: -369.535 where: short stacking energy: -128.449 Base-Backbone interact. energy: 5.670 local terms energy: -142.425534 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -39.645 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -368.621804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.621804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.194749 (E_RNA) where: Base-Base interactions energy: -269.666 where: short stacking energy: -92.563 Base-Backbone interact. energy: 2.259 local terms energy: -110.787601 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -25.162 Dist. restrs. and SS energy: 9.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -388.843629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.843629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.202281 (E_RNA) where: Base-Base interactions energy: -278.808 where: short stacking energy: -95.272 Base-Backbone interact. energy: -0.568 local terms energy: -112.826284 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -22.155 Dist. restrs. and SS energy: 3.359 (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: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -606.203929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.203929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.369974 (E_RNA) where: Base-Base interactions energy: -443.230 where: short stacking energy: -176.714 Base-Backbone interact. energy: -0.001 local terms energy: -163.339988 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -589.072873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.072873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.302868 (E_RNA) where: Base-Base interactions energy: -423.585 where: short stacking energy: -157.530 Base-Backbone interact. energy: -0.002 local terms energy: -165.715798 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -593.862420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.862420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.392831 (E_RNA) where: Base-Base interactions energy: -426.578 where: short stacking energy: -163.149 Base-Backbone interact. energy: -0.000 local terms energy: -167.814357 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -37.788 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -52.173 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -580.223787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.223787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.779070 (E_RNA) where: Base-Base interactions energy: -424.431 where: short stacking energy: -154.747 Base-Backbone interact. energy: -0.000 local terms energy: -156.347770 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -544.855034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.855034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.446792 (E_RNA) where: Base-Base interactions energy: -398.403 where: short stacking energy: -143.332 Base-Backbone interact. energy: -0.589 local terms energy: -148.454950 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 2.592 (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: 124 Temperature: 1.150000 Total energy: -514.691631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.691631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.056511 (E_RNA) where: Base-Base interactions energy: -383.682 where: short stacking energy: -140.945 Base-Backbone interact. energy: -0.173 local terms energy: -132.200727 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -505.626522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.626522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.866914 (E_RNA) where: Base-Base interactions energy: -376.889 where: short stacking energy: -137.598 Base-Backbone interact. energy: -0.439 local terms energy: -129.538791 where: bonds (distance) C4'-P energy: -11.578 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -472.517773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.517773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.099211 (E_RNA) where: Base-Base interactions energy: -351.977 where: short stacking energy: -129.836 Base-Backbone interact. energy: 0.174 local terms energy: -125.295755 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -358.936307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.936307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.244957 (E_RNA) where: Base-Base interactions energy: -282.654 where: short stacking energy: -92.743 Base-Backbone interact. energy: 2.134 local terms energy: -87.802855 where: bonds (distance) C4'-P energy: -10.597 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -17.307 Dist. restrs. and SS energy: 9.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -374.625168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.625168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.842685 (E_RNA) where: Base-Base interactions energy: -290.649 where: short stacking energy: -102.330 Base-Backbone interact. energy: 0.247 local terms energy: -105.441115 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -18.359 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: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -607.784863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.784863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.502199 (E_RNA) where: Base-Base interactions energy: -431.283 where: short stacking energy: -171.950 Base-Backbone interact. energy: -0.042 local terms energy: -177.177954 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -597.768651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.768651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.365665 (E_RNA) where: Base-Base interactions energy: -430.881 where: short stacking energy: -163.761 Base-Backbone interact. energy: -0.469 local terms energy: -167.015207 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -52.507 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -588.583058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.583058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.778799 (E_RNA) where: Base-Base interactions energy: -436.359 where: short stacking energy: -171.510 Base-Backbone interact. energy: -0.042 local terms energy: -152.377428 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -582.701309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.701309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.391537 (E_RNA) where: Base-Base interactions energy: -427.733 where: short stacking energy: -163.703 Base-Backbone interact. energy: -0.001 local terms energy: -155.729801 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -543.684479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.684479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.056641 (E_RNA) where: Base-Base interactions energy: -397.556 where: short stacking energy: -151.769 Base-Backbone interact. energy: -0.173 local terms energy: -147.327343 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -41.532 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -505.088854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.088854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.380354 (E_RNA) where: Base-Base interactions energy: -366.471 where: short stacking energy: -135.045 Base-Backbone interact. energy: -0.417 local terms energy: -141.493210 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -40.443 Dist. restrs. and SS energy: 3.291 (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: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -521.993850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.993850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.942271 (E_RNA) where: Base-Base interactions energy: -378.826 where: short stacking energy: -134.616 Base-Backbone interact. energy: 0.052 local terms energy: -147.167650 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -472.274239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.274239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.761214 (E_RNA) where: Base-Base interactions energy: -353.964 where: short stacking energy: -123.372 Base-Backbone interact. energy: -0.014 local terms energy: -121.783157 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -33.685 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -387.015820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.015820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.852797 (E_RNA) where: Base-Base interactions energy: -286.663 where: short stacking energy: -97.590 Base-Backbone interact. energy: 4.350 local terms energy: -113.540662 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -20.191 Dist. restrs. and SS energy: 8.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -373.905911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.905911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.058570 (E_RNA) where: Base-Base interactions energy: -278.465 where: short stacking energy: -95.024 Base-Backbone interact. energy: 3.821 local terms energy: -108.854978 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -25.285 Dist. restrs. and SS energy: 8.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -607.318556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.318556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.444315 (E_RNA) where: Base-Base interactions energy: -437.518 where: short stacking energy: -169.907 Base-Backbone interact. energy: -0.000 local terms energy: -171.988780 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.062 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -591.834135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.834135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.192073 (E_RNA) where: Base-Base interactions energy: -436.468 where: short stacking energy: -170.665 Base-Backbone interact. energy: -0.001 local terms energy: -155.723288 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -586.902472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.902472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.074959 (E_RNA) where: Base-Base interactions energy: -429.632 where: short stacking energy: -158.610 Base-Backbone interact. energy: -0.241 local terms energy: -157.202054 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -576.694644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.694644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.748453 (E_RNA) where: Base-Base interactions energy: -425.253 where: short stacking energy: -163.962 Base-Backbone interact. energy: -0.007 local terms energy: -151.488158 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -537.971462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.971462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.914125 (E_RNA) where: Base-Base interactions energy: -396.930 where: short stacking energy: -144.699 Base-Backbone interact. energy: -1.077 local terms energy: -140.907186 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -33.378 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -512.095675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.095675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.997479 (E_RNA) where: Base-Base interactions energy: -382.579 where: short stacking energy: -127.710 Base-Backbone interact. energy: -0.447 local terms energy: -133.042421 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -516.820645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.820645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.993603 (E_RNA) where: Base-Base interactions energy: -381.330 where: short stacking energy: -137.618 Base-Backbone interact. energy: 0.909 local terms energy: -138.572068 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 2.173 (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: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -468.481743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.481743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.720935 (E_RNA) where: Base-Base interactions energy: -339.318 where: short stacking energy: -120.563 Base-Backbone interact. energy: -0.055 local terms energy: -132.348814 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -32.421 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -366.035563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.035563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.987034 (E_RNA) where: Base-Base interactions energy: -275.397 where: short stacking energy: -92.523 Base-Backbone interact. energy: 1.630 local terms energy: -105.219934 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -23.980 Dist. restrs. and SS energy: 12.951 (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: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -391.139333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.139333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.958313 (E_RNA) where: Base-Base interactions energy: -287.395 where: short stacking energy: -102.860 Base-Backbone interact. energy: 1.733 local terms energy: -110.295706 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -22.968 Dist. restrs. and SS energy: 4.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -602.438587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.438587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.639762 (E_RNA) where: Base-Base interactions energy: -435.831 where: short stacking energy: -168.278 Base-Backbone interact. energy: -0.000 local terms energy: -166.941254 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -596.909800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.909800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.325720 (E_RNA) where: Base-Base interactions energy: -433.312 where: short stacking energy: -168.557 Base-Backbone interact. energy: -0.157 local terms energy: -164.323288 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -587.327221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.327221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.592234 (E_RNA) where: Base-Base interactions energy: -433.701 where: short stacking energy: -166.930 Base-Backbone interact. energy: -0.004 local terms energy: -153.887255 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -577.636771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.636771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.038670 (E_RNA) where: Base-Base interactions energy: -420.065 where: short stacking energy: -159.279 Base-Backbone interact. energy: -0.220 local terms energy: -157.754283 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -541.495864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.495864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.313651 (E_RNA) where: Base-Base interactions energy: -399.353 where: short stacking energy: -146.504 Base-Backbone interact. energy: 2.076 local terms energy: -145.036480 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -40.830 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -515.676349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.676349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.269584 (E_RNA) where: Base-Base interactions energy: -397.585 where: short stacking energy: -148.008 Base-Backbone interact. energy: -0.417 local terms energy: -118.267167 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -38.025 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -493.590238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.590238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.056682 (E_RNA) where: Base-Base interactions energy: -380.072 where: short stacking energy: -138.552 Base-Backbone interact. energy: -0.592 local terms energy: -118.392657 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 5.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -467.818809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.818809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.943516 (E_RNA) where: Base-Base interactions energy: -341.945 where: short stacking energy: -124.398 Base-Backbone interact. energy: 0.149 local terms energy: -130.148000 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -34.358 Dist. restrs. and SS energy: 4.125 (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: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -386.629819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.629819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.870441 (E_RNA) where: Base-Base interactions energy: -286.530 where: short stacking energy: -102.015 Base-Backbone interact. energy: 1.171 local terms energy: -111.511378 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -24.142 Dist. restrs. and SS energy: 10.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -389.856077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.856077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.742774 (E_RNA) where: Base-Base interactions energy: -286.909 where: short stacking energy: -98.242 Base-Backbone interact. energy: 0.735 local terms energy: -110.568492 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -26.748 Dist. restrs. and SS energy: 6.887 (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: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -600.353671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.353671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.848413 (E_RNA) where: Base-Base interactions energy: -441.164 where: short stacking energy: -169.200 Base-Backbone interact. energy: -0.003 local terms energy: -159.681176 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -595.979094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.979094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.394891 (E_RNA) where: Base-Base interactions energy: -440.926 where: short stacking energy: -171.347 Base-Backbone interact. energy: -0.001 local terms energy: -155.468551 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -586.908543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.908543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.147338 (E_RNA) where: Base-Base interactions energy: -423.413 where: short stacking energy: -159.115 Base-Backbone interact. energy: -0.280 local terms energy: -163.454653 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -586.934648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.934648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.334665 (E_RNA) where: Base-Base interactions energy: -431.559 where: short stacking energy: -161.210 Base-Backbone interact. energy: -0.576 local terms energy: -155.199860 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -536.551858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.551858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.067276 (E_RNA) where: Base-Base interactions energy: -406.937 where: short stacking energy: -142.038 Base-Backbone interact. energy: -0.346 local terms energy: -129.784023 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -530.458877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.458877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.306533 (E_RNA) where: Base-Base interactions energy: -386.183 where: short stacking energy: -138.835 Base-Backbone interact. energy: -1.714 local terms energy: -143.408768 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -497.342321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.342321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.336741 (E_RNA) where: Base-Base interactions energy: -363.582 where: short stacking energy: -125.838 Base-Backbone interact. energy: -1.449 local terms energy: -133.305389 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -467.102840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.102840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.158002 (E_RNA) where: Base-Base interactions energy: -352.872 where: short stacking energy: -121.734 Base-Backbone interact. energy: -0.378 local terms energy: -118.908096 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -31.820 Dist. restrs. and SS energy: 5.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -369.280475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.280475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.902411 (E_RNA) where: Base-Base interactions energy: -284.642 where: short stacking energy: -104.111 Base-Backbone interact. energy: 2.396 local terms energy: -95.656984 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -17.279 Dist. restrs. and SS energy: 8.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -383.248609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.248609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.414630 (E_RNA) where: Base-Base interactions energy: -280.081 where: short stacking energy: -101.543 Base-Backbone interact. energy: 1.559 local terms energy: -111.892834 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -13.343 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -29.648 Dist. restrs. and SS energy: 7.166 (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: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -600.985827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.985827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.244327 (E_RNA) where: Base-Base interactions energy: -433.873 where: short stacking energy: -168.019 Base-Backbone interact. energy: -0.042 local terms energy: -167.329548 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -598.591326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.591326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.945369 (E_RNA) where: Base-Base interactions energy: -442.605 where: short stacking energy: -166.662 Base-Backbone interact. energy: -0.003 local terms energy: -156.336674 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -595.910606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.910606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.995949 (E_RNA) where: Base-Base interactions energy: -431.431 where: short stacking energy: -163.533 Base-Backbone interact. energy: -0.002 local terms energy: -164.563554 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -51.876 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -583.135496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.135496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.838632 (E_RNA) where: Base-Base interactions energy: -428.450 where: short stacking energy: -161.462 Base-Backbone interact. energy: -0.292 local terms energy: -155.098592 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -535.258258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.258258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.167533 (E_RNA) where: Base-Base interactions energy: -397.545 where: short stacking energy: -140.586 Base-Backbone interact. energy: 0.682 local terms energy: -139.304872 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -536.232943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.232943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.813685 (E_RNA) where: Base-Base interactions energy: -394.653 where: short stacking energy: -147.089 Base-Backbone interact. energy: -2.111 local terms energy: -140.050587 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -42.845 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -490.169259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.169259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.005593 (E_RNA) where: Base-Base interactions energy: -358.954 where: short stacking energy: -127.307 Base-Backbone interact. energy: -1.063 local terms energy: -131.989229 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -462.994419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.994419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.576003 (E_RNA) where: Base-Base interactions energy: -348.972 where: short stacking energy: -126.337 Base-Backbone interact. energy: 1.309 local terms energy: -119.913696 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -28.578 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -372.396822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.396822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.640491 (E_RNA) where: Base-Base interactions energy: -293.403 where: short stacking energy: -108.877 Base-Backbone interact. energy: -0.936 local terms energy: -87.301721 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -6.540 tors. eta vs tors. theta energy: -20.857 Dist. restrs. and SS energy: 9.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -386.121506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.121506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.187073 (E_RNA) where: Base-Base interactions energy: -293.413 where: short stacking energy: -109.801 Base-Backbone interact. energy: 0.566 local terms energy: -102.339847 where: bonds (distance) C4'-P energy: -11.547 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -23.563 Dist. restrs. and SS energy: 9.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -594.555321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.555321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.659694 (E_RNA) where: Base-Base interactions energy: -436.030 where: short stacking energy: -167.597 Base-Backbone interact. energy: -0.000 local terms energy: -159.419809 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -591.859551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.859551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.038377 (E_RNA) where: Base-Base interactions energy: -437.920 where: short stacking energy: -167.971 Base-Backbone interact. energy: -0.002 local terms energy: -154.117077 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -586.168602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.168602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.380787 (E_RNA) where: Base-Base interactions energy: -433.871 where: short stacking energy: -163.354 Base-Backbone interact. energy: -0.124 local terms energy: -154.100875 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.715 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -579.071136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.071136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.417125 (E_RNA) where: Base-Base interactions energy: -417.821 where: short stacking energy: -155.323 Base-Backbone interact. energy: -0.216 local terms energy: -161.380252 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -542.391306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.391306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.959245 (E_RNA) where: Base-Base interactions energy: -396.795 where: short stacking energy: -144.911 Base-Backbone interact. energy: -2.743 local terms energy: -143.421698 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -41.841 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -531.457137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.457137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.014245 (E_RNA) where: Base-Base interactions energy: -390.633 where: short stacking energy: -142.400 Base-Backbone interact. energy: -0.493 local terms energy: -141.889061 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -41.205 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -459.663371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.663371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.318556 (E_RNA) where: Base-Base interactions energy: -340.556 where: short stacking energy: -127.310 Base-Backbone interact. energy: -1.585 local terms energy: -124.178409 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 6.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -472.817833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.817833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.069359 (E_RNA) where: Base-Base interactions energy: -352.931 where: short stacking energy: -130.828 Base-Backbone interact. energy: -0.265 local terms energy: -122.873554 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -402.548488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.548488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.639965 (E_RNA) where: Base-Base interactions energy: -303.810 where: short stacking energy: -100.679 Base-Backbone interact. energy: -0.558 local terms energy: -106.272653 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -21.759 Dist. restrs. and SS energy: 8.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -380.280947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.280947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.798278 (E_RNA) where: Base-Base interactions energy: -279.350 where: short stacking energy: -91.225 Base-Backbone interact. energy: 1.704 local terms energy: -110.152880 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -19.418 Dist. restrs. and SS energy: 7.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -592.972203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.972203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.224491 (E_RNA) where: Base-Base interactions energy: -438.157 where: short stacking energy: -174.313 Base-Backbone interact. energy: -0.165 local terms energy: -158.225308 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.324 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -591.314415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.314415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.571888 (E_RNA) where: Base-Base interactions energy: -432.773 where: short stacking energy: -164.495 Base-Backbone interact. energy: -0.000 local terms energy: -158.798637 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -590.741402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.741402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.928174 (E_RNA) where: Base-Base interactions energy: -430.405 where: short stacking energy: -163.193 Base-Backbone interact. energy: -0.000 local terms energy: -160.523205 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -584.939411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.939411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.160016 (E_RNA) where: Base-Base interactions energy: -434.025 where: short stacking energy: -164.985 Base-Backbone interact. energy: -0.002 local terms energy: -151.132721 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -527.062077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.062077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.393027 (E_RNA) where: Base-Base interactions energy: -387.237 where: short stacking energy: -137.797 Base-Backbone interact. energy: -0.219 local terms energy: -139.937666 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -466.315343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.315343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.038298 (E_RNA) where: Base-Base interactions energy: -353.151 where: short stacking energy: -131.498 Base-Backbone interact. energy: -0.426 local terms energy: -117.461011 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -27.415 Dist. restrs. and SS energy: 4.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -521.748081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.748081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.684540 (E_RNA) where: Base-Base interactions energy: -387.980 where: short stacking energy: -144.468 Base-Backbone interact. energy: -0.314 local terms energy: -137.390666 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -487.300270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.300270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.080857 (E_RNA) where: Base-Base interactions energy: -373.704 where: short stacking energy: -127.900 Base-Backbone interact. energy: 1.600 local terms energy: -116.976900 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -383.855134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.855134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.377941 (E_RNA) where: Base-Base interactions energy: -289.932 where: short stacking energy: -91.321 Base-Backbone interact. energy: 2.152 local terms energy: -104.597809 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -16.954 Dist. restrs. and SS energy: 8.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -371.663894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.663894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.091447 (E_RNA) where: Base-Base interactions energy: -264.010 where: short stacking energy: -89.125 Base-Backbone interact. energy: 3.732 local terms energy: -117.813911 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -24.188 Dist. restrs. and SS energy: 6.428 (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: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -597.551437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.551437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.779719 (E_RNA) where: Base-Base interactions energy: -435.880 where: short stacking energy: -164.927 Base-Backbone interact. energy: -0.003 local terms energy: -162.296713 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -587.671865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.671865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.138254 (E_RNA) where: Base-Base interactions energy: -419.603 where: short stacking energy: -162.143 Base-Backbone interact. energy: -0.041 local terms energy: -168.493589 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -51.916 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -593.498967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.498967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.616656 (E_RNA) where: Base-Base interactions energy: -430.868 where: short stacking energy: -166.005 Base-Backbone interact. energy: -0.279 local terms energy: -162.468967 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -577.594594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.594594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.978597 (E_RNA) where: Base-Base interactions energy: -435.072 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.002 local terms energy: -142.905102 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -475.792450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.792450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.403809 (E_RNA) where: Base-Base interactions energy: -355.020 where: short stacking energy: -128.161 Base-Backbone interact. energy: -0.353 local terms energy: -125.030956 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -29.581 Dist. restrs. and SS energy: 4.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -504.658495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.658495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.947385 (E_RNA) where: Base-Base interactions energy: -368.289 where: short stacking energy: -121.501 Base-Backbone interact. energy: -0.101 local terms energy: -137.557617 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -525.549684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.549684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.672475 (E_RNA) where: Base-Base interactions energy: -386.592 where: short stacking energy: -136.332 Base-Backbone interact. energy: -0.842 local terms energy: -140.238380 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -40.408 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -493.895114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.895114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.621854 (E_RNA) where: Base-Base interactions energy: -364.385 where: short stacking energy: -137.986 Base-Backbone interact. energy: -1.409 local terms energy: -129.827633 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -38.987 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -365.290185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.290185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.293983 (E_RNA) where: Base-Base interactions energy: -283.967 where: short stacking energy: -103.200 Base-Backbone interact. energy: 2.838 local terms energy: -98.165244 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -21.859 Dist. restrs. and SS energy: 14.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -399.654294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.654294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.367713 (E_RNA) where: Base-Base interactions energy: -311.356 where: short stacking energy: -106.949 Base-Backbone interact. energy: -0.444 local terms energy: -97.567982 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -28.290 Dist. restrs. and SS energy: 9.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -600.465268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.465268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.567216 (E_RNA) where: Base-Base interactions energy: -433.355 where: short stacking energy: -162.303 Base-Backbone interact. energy: -0.002 local terms energy: -167.627384 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -591.799627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.799627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.468944 (E_RNA) where: Base-Base interactions energy: -430.493 where: short stacking energy: -166.215 Base-Backbone interact. energy: -0.159 local terms energy: -161.817392 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -588.393617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.393617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.766856 (E_RNA) where: Base-Base interactions energy: -433.612 where: short stacking energy: -171.849 Base-Backbone interact. energy: -0.009 local terms energy: -155.145310 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -580.541587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.541587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.640299 (E_RNA) where: Base-Base interactions energy: -426.412 where: short stacking energy: -161.241 Base-Backbone interact. energy: -0.006 local terms energy: -154.222508 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -491.056731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.056731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.664966 (E_RNA) where: Base-Base interactions energy: -365.316 where: short stacking energy: -126.661 Base-Backbone interact. energy: -0.184 local terms energy: -130.165057 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -29.621 Dist. restrs. and SS energy: 4.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -502.074776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.074776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.135608 (E_RNA) where: Base-Base interactions energy: -367.041 where: short stacking energy: -135.168 Base-Backbone interact. energy: -1.512 local terms energy: -134.582466 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -37.846 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -522.540208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.540208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.721953 (E_RNA) where: Base-Base interactions energy: -392.071 where: short stacking energy: -135.792 Base-Backbone interact. energy: 1.022 local terms energy: -131.672997 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -36.897 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -495.900679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.900679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.677837 (E_RNA) where: Base-Base interactions energy: -365.520 where: short stacking energy: -134.737 Base-Backbone interact. energy: 1.588 local terms energy: -133.745743 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -40.098 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -375.742168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.742168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.574776 (E_RNA) where: Base-Base interactions energy: -283.489 where: short stacking energy: -97.097 Base-Backbone interact. energy: 3.675 local terms energy: -104.760720 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -24.403 Dist. restrs. and SS energy: 8.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -420.372242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.372242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.698388 (E_RNA) where: Base-Base interactions energy: -333.420 where: short stacking energy: -121.289 Base-Backbone interact. energy: 0.789 local terms energy: -93.067677 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -29.026 Dist. restrs. and SS energy: 5.326 (S_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: 134 Temperature: 0.900000 Total energy: -608.384725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.384725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.595822 (E_RNA) where: Base-Base interactions energy: -438.265 where: short stacking energy: -169.143 Base-Backbone interact. energy: -0.211 local terms energy: -170.120086 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -600.466108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.466108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.807327 (E_RNA) where: Base-Base interactions energy: -441.339 where: short stacking energy: -167.390 Base-Backbone interact. energy: -0.289 local terms energy: -159.179089 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -578.704598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.704598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.188827 (E_RNA) where: Base-Base interactions energy: -427.963 where: short stacking energy: -160.111 Base-Backbone interact. energy: -0.005 local terms energy: -151.221039 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -45.816 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -580.865263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.865263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.152026 (E_RNA) where: Base-Base interactions energy: -422.947 where: short stacking energy: -161.759 Base-Backbone interact. energy: -0.003 local terms energy: -158.202123 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -518.597507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.597507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.152152 (E_RNA) where: Base-Base interactions energy: -385.973 where: short stacking energy: -145.959 Base-Backbone interact. energy: -1.904 local terms energy: -133.275150 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -442.750153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.750153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.960447 (E_RNA) where: Base-Base interactions energy: -347.149 where: short stacking energy: -119.857 Base-Backbone interact. energy: 0.003 local terms energy: -104.175150 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -27.119 Dist. restrs. and SS energy: 8.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -511.127634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.127634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.221627 (E_RNA) where: Base-Base interactions energy: -377.825 where: short stacking energy: -134.754 Base-Backbone interact. energy: 1.367 local terms energy: -135.764412 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -502.267661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.267661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.381931 (E_RNA) where: Base-Base interactions energy: -376.615 where: short stacking energy: -145.148 Base-Backbone interact. energy: 1.440 local terms energy: -132.207293 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -39.191 Dist. restrs. and SS energy: 5.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -424.497018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.497018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.534088 (E_RNA) where: Base-Base interactions energy: -317.017 where: short stacking energy: -114.454 Base-Backbone interact. energy: -0.119 local terms energy: -110.398680 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -29.745 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -365.388459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.388459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.915117 (E_RNA) where: Base-Base interactions energy: -279.500 where: short stacking energy: -99.861 Base-Backbone interact. energy: 0.299 local terms energy: -94.714525 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -20.340 Dist. restrs. and SS energy: 8.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -605.319007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.319007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.408093 (E_RNA) where: Base-Base interactions energy: -432.376 where: short stacking energy: -164.274 Base-Backbone interact. energy: -0.281 local terms energy: -172.751038 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -598.151310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.151310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.189435 (E_RNA) where: Base-Base interactions energy: -433.449 where: short stacking energy: -162.690 Base-Backbone interact. energy: -0.001 local terms energy: -165.326161 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -590.422355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.422355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.615842 (E_RNA) where: Base-Base interactions energy: -429.720 where: short stacking energy: -165.875 Base-Backbone interact. energy: -0.284 local terms energy: -160.611749 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -579.149047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.149047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.557837 (E_RNA) where: Base-Base interactions energy: -426.693 where: short stacking energy: -159.954 Base-Backbone interact. energy: -0.134 local terms energy: -152.730572 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -525.045439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.045439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.690992 (E_RNA) where: Base-Base interactions energy: -406.092 where: short stacking energy: -148.362 Base-Backbone interact. energy: -0.350 local terms energy: -119.249151 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -33.408 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -502.697278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.697278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.640672 (E_RNA) where: Base-Base interactions energy: -391.253 where: short stacking energy: -148.884 Base-Backbone interact. energy: -0.267 local terms energy: -114.121130 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -34.675 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -437.583122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.583122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.477879 (E_RNA) where: Base-Base interactions energy: -328.739 where: short stacking energy: -105.685 Base-Backbone interact. energy: 1.586 local terms energy: -117.324382 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -31.725 Dist. restrs. and SS energy: 6.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -497.152927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.152927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.537646 (E_RNA) where: Base-Base interactions energy: -377.433 where: short stacking energy: -136.592 Base-Backbone interact. energy: -1.679 local terms energy: -120.425532 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -455.212667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.212667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.489965 (E_RNA) where: Base-Base interactions energy: -343.474 where: short stacking energy: -125.962 Base-Backbone interact. energy: 0.840 local terms energy: -116.855252 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -33.275 Dist. restrs. and SS energy: 4.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -349.478273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.478273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.771086 (E_RNA) where: Base-Base interactions energy: -275.622 where: short stacking energy: -94.834 Base-Backbone interact. energy: 2.904 local terms energy: -93.053168 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -13.025 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -25.009 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: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -605.661857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.661857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.873489 (E_RNA) where: Base-Base interactions energy: -444.050 where: short stacking energy: -171.695 Base-Backbone interact. energy: -0.002 local terms energy: -164.000149 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -36.526 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.179 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -598.192277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.192277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.434784 (E_RNA) where: Base-Base interactions energy: -436.901 where: short stacking energy: -169.375 Base-Backbone interact. energy: -0.001 local terms energy: -161.532906 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -597.339078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.339078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.770490 (E_RNA) where: Base-Base interactions energy: -435.884 where: short stacking energy: -167.742 Base-Backbone interact. energy: 0.451 local terms energy: -162.337280 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -580.774366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.774366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.124748 (E_RNA) where: Base-Base interactions energy: -415.447 where: short stacking energy: -156.250 Base-Backbone interact. energy: -0.172 local terms energy: -165.852700 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -529.398993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.398993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.711971 (E_RNA) where: Base-Base interactions energy: -402.928 where: short stacking energy: -152.222 Base-Backbone interact. energy: 1.645 local terms energy: -128.428597 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -504.822708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.822708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.418634 (E_RNA) where: Base-Base interactions energy: -372.517 where: short stacking energy: -130.581 Base-Backbone interact. energy: -0.366 local terms energy: -135.535879 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 3.596 (S_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: 136 Temperature: 1.200000 Total energy: -510.482868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.482868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.818897 (E_RNA) where: Base-Base interactions energy: -382.812 where: short stacking energy: -144.746 Base-Backbone interact. energy: 0.885 local terms energy: -131.891254 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 3.336 (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: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -430.959487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.959487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.067284 (E_RNA) where: Base-Base interactions energy: -313.885 where: short stacking energy: -115.303 Base-Backbone interact. energy: -0.550 local terms energy: -130.633172 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -30.148 Dist. restrs. and SS energy: 14.108 (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: 136 Temperature: 1.300000 Total energy: -457.056269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.056269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.780279 (E_RNA) where: Base-Base interactions energy: -332.575 where: short stacking energy: -122.033 Base-Backbone interact. energy: 0.724 local terms energy: -127.928594 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -31.272 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -363.364282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.364282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.390638 (E_RNA) where: Base-Base interactions energy: -272.463 where: short stacking energy: -90.549 Base-Backbone interact. energy: 0.047 local terms energy: -98.975346 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -22.353 Dist. restrs. and SS energy: 8.026 (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: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -612.503219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.503219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.968256 (E_RNA) where: Base-Base interactions energy: -445.799 where: short stacking energy: -172.838 Base-Backbone interact. energy: -0.001 local terms energy: -167.168354 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -603.498309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.498309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.641901 (E_RNA) where: Base-Base interactions energy: -442.920 where: short stacking energy: -162.578 Base-Backbone interact. energy: -0.126 local terms energy: -160.595758 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -592.026444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.026444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.103249 (E_RNA) where: Base-Base interactions energy: -434.342 where: short stacking energy: -163.506 Base-Backbone interact. energy: -0.004 local terms energy: -157.757331 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -583.872860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.872860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.030563 (E_RNA) where: Base-Base interactions energy: -429.240 where: short stacking energy: -161.775 Base-Backbone interact. energy: -0.240 local terms energy: -156.642198 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.092 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -528.769522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.769522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.631394 (E_RNA) where: Base-Base interactions energy: -383.352 where: short stacking energy: -139.883 Base-Backbone interact. energy: 6.811 local terms energy: -153.091126 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -42.794 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -509.240059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.240059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.904376 (E_RNA) where: Base-Base interactions energy: -387.873 where: short stacking energy: -143.386 Base-Backbone interact. energy: -1.048 local terms energy: -122.983537 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -497.772227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.772227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.174325 (E_RNA) where: Base-Base interactions energy: -368.124 where: short stacking energy: -131.026 Base-Backbone interact. energy: -1.430 local terms energy: -129.619912 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -36.902 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -486.441542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.441542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.598496 (E_RNA) where: Base-Base interactions energy: -355.270 where: short stacking energy: -132.260 Base-Backbone interact. energy: 1.602 local terms energy: -137.930618 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: 5.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -420.473437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.473437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.941200 (E_RNA) where: Base-Base interactions energy: -303.362 where: short stacking energy: -108.685 Base-Backbone interact. energy: 0.496 local terms energy: -124.075187 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -26.279 Dist. restrs. and SS energy: 6.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -372.941612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.941612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.755174 (E_RNA) where: Base-Base interactions energy: -298.500 where: short stacking energy: -102.034 Base-Backbone interact. energy: 0.537 local terms energy: -93.413155 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -26.985 Dist. restrs. and SS energy: 17.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -599.195408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.195408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.585461 (E_RNA) where: Base-Base interactions energy: -430.905 where: short stacking energy: -162.736 Base-Backbone interact. energy: -0.135 local terms energy: -168.544897 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -34.532 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -600.591517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.591517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.691484 (E_RNA) where: Base-Base interactions energy: -437.603 where: short stacking energy: -161.492 Base-Backbone interact. energy: -0.002 local terms energy: -164.235421 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -594.311851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.311851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.715288 (E_RNA) where: Base-Base interactions energy: -433.453 where: short stacking energy: -167.542 Base-Backbone interact. energy: -0.184 local terms energy: -162.236846 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -579.169476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.169476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.797611 (E_RNA) where: Base-Base interactions energy: -423.357 where: short stacking energy: -160.781 Base-Backbone interact. energy: -0.043 local terms energy: -156.397477 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -536.043274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.043274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.528818 (E_RNA) where: Base-Base interactions energy: -393.429 where: short stacking energy: -142.293 Base-Backbone interact. energy: -0.721 local terms energy: -142.378751 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -37.292 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -532.941539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.941539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.170613 (E_RNA) where: Base-Base interactions energy: -388.977 where: short stacking energy: -149.365 Base-Backbone interact. energy: 3.512 local terms energy: -148.705644 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -503.899016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.899016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.985637 (E_RNA) where: Base-Base interactions energy: -381.632 where: short stacking energy: -133.811 Base-Backbone interact. energy: 2.314 local terms energy: -125.667167 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -34.928 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -484.701025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.701025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.350824 (E_RNA) where: Base-Base interactions energy: -362.759 where: short stacking energy: -129.928 Base-Backbone interact. energy: 2.311 local terms energy: -126.902425 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -34.032 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -381.056563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.056563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.412810 (E_RNA) where: Base-Base interactions energy: -290.655 where: short stacking energy: -94.954 Base-Backbone interact. energy: -0.610 local terms energy: -97.147323 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -24.438 Dist. restrs. and SS energy: 7.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -419.213899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.213899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.550441 (E_RNA) where: Base-Base interactions energy: -301.477 where: short stacking energy: -114.393 Base-Backbone interact. energy: 1.097 local terms energy: -130.329246 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -31.558 Dist. restrs. and SS energy: 10.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -594.370779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.370779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.527038 (E_RNA) where: Base-Base interactions energy: -443.846 where: short stacking energy: -171.936 Base-Backbone interact. energy: -0.002 local terms energy: -150.679456 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -605.686589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.686589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.840460 (E_RNA) where: Base-Base interactions energy: -438.697 where: short stacking energy: -166.393 Base-Backbone interact. energy: -0.001 local terms energy: -167.143335 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -584.424202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.424202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.485872 (E_RNA) where: Base-Base interactions energy: -428.245 where: short stacking energy: -158.569 Base-Backbone interact. energy: -0.002 local terms energy: -158.180256 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.941 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -540.491599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.491599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.323577 (E_RNA) where: Base-Base interactions energy: -401.453 where: short stacking energy: -148.520 Base-Backbone interact. energy: 2.226 local terms energy: -142.097427 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -575.848833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.848833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.416481 (E_RNA) where: Base-Base interactions energy: -416.746 where: short stacking energy: -155.022 Base-Backbone interact. energy: -0.001 local terms energy: -159.669603 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -517.669725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.669725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.234447 (E_RNA) where: Base-Base interactions energy: -392.723 where: short stacking energy: -138.707 Base-Backbone interact. energy: 3.148 local terms energy: -128.658874 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -14.329 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -504.031858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.031858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.345130 (E_RNA) where: Base-Base interactions energy: -378.916 where: short stacking energy: -141.384 Base-Backbone interact. energy: 1.088 local terms energy: -131.517800 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -40.630 Dist. restrs. and SS energy: 5.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -407.366055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.366055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.664463 (E_RNA) where: Base-Base interactions energy: -311.786 where: short stacking energy: -107.302 Base-Backbone interact. energy: -0.467 local terms energy: -103.412231 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -22.460 Dist. restrs. and SS energy: 8.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -504.272550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.272550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.219719 (E_RNA) where: Base-Base interactions energy: -376.694 where: short stacking energy: -139.291 Base-Backbone interact. energy: -0.081 local terms energy: -129.444622 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -34.061 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -418.509798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.509798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.473776 (E_RNA) where: Base-Base interactions energy: -320.934 where: short stacking energy: -117.169 Base-Backbone interact. energy: -1.164 local terms energy: -106.675890 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -32.394 Dist. restrs. and SS energy: 9.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -601.608160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.608160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.728907 (E_RNA) where: Base-Base interactions energy: -434.389 where: short stacking energy: -166.182 Base-Backbone interact. energy: -0.004 local terms energy: -167.753041 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -598.052950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.052950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.241655 (E_RNA) where: Base-Base interactions energy: -428.748 where: short stacking energy: -166.744 Base-Backbone interact. energy: -0.002 local terms energy: -171.045092 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -52.187 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.554 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -586.036225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.036225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.338923 (E_RNA) where: Base-Base interactions energy: -425.692 where: short stacking energy: -166.052 Base-Backbone interact. energy: -0.045 local terms energy: -161.707810 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -545.705542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.705542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.102217 (E_RNA) where: Base-Base interactions energy: -407.300 where: short stacking energy: -147.609 Base-Backbone interact. energy: 5.048 local terms energy: -143.849813 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -37.815 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -526.384285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.384285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.416555 (E_RNA) where: Base-Base interactions energy: -391.430 where: short stacking energy: -136.091 Base-Backbone interact. energy: -0.439 local terms energy: -135.547377 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -576.962618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.962618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.489803 (E_RNA) where: Base-Base interactions energy: -416.442 where: short stacking energy: -157.448 Base-Backbone interact. energy: -0.206 local terms energy: -160.841965 where: bonds (distance) C4'-P energy: -31.541 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -508.554321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.554321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.153977 (E_RNA) where: Base-Base interactions energy: -377.802 where: short stacking energy: -131.125 Base-Backbone interact. energy: 0.223 local terms energy: -134.574173 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -407.923560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.923560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.558047 (E_RNA) where: Base-Base interactions energy: -302.878 where: short stacking energy: -107.204 Base-Backbone interact. energy: 0.268 local terms energy: -111.948862 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -30.834 Dist. restrs. and SS energy: 6.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -489.263481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.263481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.515424 (E_RNA) where: Base-Base interactions energy: -371.988 where: short stacking energy: -135.320 Base-Backbone interact. energy: -0.046 local terms energy: -119.480809 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -33.666 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -421.994599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.994599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.723689 (E_RNA) where: Base-Base interactions energy: -321.165 where: short stacking energy: -120.432 Base-Backbone interact. energy: -0.334 local terms energy: -106.315550 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -32.545 Dist. restrs. and SS energy: 5.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -599.623355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.623355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.917761 (E_RNA) where: Base-Base interactions energy: -439.316 where: short stacking energy: -168.107 Base-Backbone interact. energy: -0.186 local terms energy: -160.605841 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -593.143278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.143278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.632173 (E_RNA) where: Base-Base interactions energy: -438.878 where: short stacking energy: -171.561 Base-Backbone interact. energy: -0.242 local terms energy: -155.512203 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -589.357737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.357737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.468168 (E_RNA) where: Base-Base interactions energy: -433.186 where: short stacking energy: -164.963 Base-Backbone interact. energy: -0.000 local terms energy: -156.281897 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -547.956359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.956359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.512100 (E_RNA) where: Base-Base interactions energy: -395.864 where: short stacking energy: -143.107 Base-Backbone interact. energy: -1.470 local terms energy: -151.178249 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -41.214 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -546.021614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.021614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.513288 (E_RNA) where: Base-Base interactions energy: -406.766 where: short stacking energy: -148.967 Base-Backbone interact. energy: -0.454 local terms energy: -139.292812 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -41.075 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -569.050982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.050982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.470663 (E_RNA) where: Base-Base interactions energy: -427.375 where: short stacking energy: -160.548 Base-Backbone interact. energy: -0.158 local terms energy: -141.937869 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -510.067180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.067180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.256234 (E_RNA) where: Base-Base interactions energy: -373.157 where: short stacking energy: -137.315 Base-Backbone interact. energy: -0.018 local terms energy: -141.080524 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -497.343494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.343494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.719509 (E_RNA) where: Base-Base interactions energy: -366.743 where: short stacking energy: -130.875 Base-Backbone interact. energy: -0.149 local terms energy: -130.827611 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -400.659942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.659942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.804477 (E_RNA) where: Base-Base interactions energy: -285.240 where: short stacking energy: -97.771 Base-Backbone interact. energy: 0.469 local terms energy: -123.033079 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -27.527 Dist. restrs. and SS energy: 7.145 (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: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -422.369420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.369420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.217174 (E_RNA) where: Base-Base interactions energy: -310.116 where: short stacking energy: -104.282 Base-Backbone interact. energy: 1.911 local terms energy: -119.562021 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -33.697 Dist. restrs. and SS energy: 4.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -600.154685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.154685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.186266 (E_RNA) where: Base-Base interactions energy: -435.047 where: short stacking energy: -167.686 Base-Backbone interact. energy: -0.001 local terms energy: -165.138348 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -598.513337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.513337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.696835 (E_RNA) where: Base-Base interactions energy: -437.858 where: short stacking energy: -165.621 Base-Backbone interact. energy: -0.003 local terms energy: -160.835471 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -51.916 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -566.879544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.879544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.789742 (E_RNA) where: Base-Base interactions energy: -410.254 where: short stacking energy: -152.782 Base-Backbone interact. energy: -1.434 local terms energy: -156.101225 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -45.218 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -580.713957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.713957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.914676 (E_RNA) where: Base-Base interactions energy: -430.116 where: short stacking energy: -164.030 Base-Backbone interact. energy: -0.002 local terms energy: -150.797066 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -567.043368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.043368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.540498 (E_RNA) where: Base-Base interactions energy: -417.982 where: short stacking energy: -154.015 Base-Backbone interact. energy: 1.984 local terms energy: -151.543193 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -535.511579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.511579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.618879 (E_RNA) where: Base-Base interactions energy: -399.210 where: short stacking energy: -147.021 Base-Backbone interact. energy: -1.539 local terms energy: -135.869826 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -520.702454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.702454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.026911 (E_RNA) where: Base-Base interactions energy: -390.569 where: short stacking energy: -136.332 Base-Backbone interact. energy: 0.324 local terms energy: -132.781575 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -36.335 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -505.797083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.797083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.711489 (E_RNA) where: Base-Base interactions energy: -375.590 where: short stacking energy: -135.952 Base-Backbone interact. energy: 0.797 local terms energy: -132.918937 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -38.252 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -419.934883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.934883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.330217 (E_RNA) where: Base-Base interactions energy: -303.785 where: short stacking energy: -110.998 Base-Backbone interact. energy: 2.249 local terms energy: -129.794821 where: bonds (distance) C4'-P energy: -32.546 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -24.735 Dist. restrs. and SS energy: 11.395 (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: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -395.777478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.777478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.779848 (E_RNA) where: Base-Base interactions energy: -294.686 where: short stacking energy: -101.460 Base-Backbone interact. energy: -1.303 local terms energy: -107.790590 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -26.762 Dist. restrs. and SS energy: 8.002 (S_DIST_RNA) chem. 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: -608.201930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.201930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.362693 (E_RNA) where: Base-Base interactions energy: -438.084 where: short stacking energy: -170.739 Base-Backbone interact. energy: -0.003 local terms energy: -170.275344 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -598.475171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.475171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.748707 (E_RNA) where: Base-Base interactions energy: -436.650 where: short stacking energy: -165.643 Base-Backbone interact. energy: -0.001 local terms energy: -162.097310 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -552.269774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.269774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.541148 (E_RNA) where: Base-Base interactions energy: -402.160 where: short stacking energy: -144.809 Base-Backbone interact. energy: -1.026 local terms energy: -150.354433 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -580.036970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.036970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.478618 (E_RNA) where: Base-Base interactions energy: -429.733 where: short stacking energy: -165.868 Base-Backbone interact. energy: -0.005 local terms energy: -151.903710 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -570.445080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.445080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.842775 (E_RNA) where: Base-Base interactions energy: -418.910 where: short stacking energy: -162.128 Base-Backbone interact. energy: -0.267 local terms energy: -151.665396 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -504.524234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.524234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.192485 (E_RNA) where: Base-Base interactions energy: -385.003 where: short stacking energy: -142.737 Base-Backbone interact. energy: 0.441 local terms energy: -123.629694 where: bonds (distance) C4'-P energy: -12.172 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -40.697 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -527.709200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.709200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.812282 (E_RNA) where: Base-Base interactions energy: -384.349 where: short stacking energy: -149.227 Base-Backbone interact. energy: -1.223 local terms energy: -143.240153 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -41.772 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -506.257184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.257184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.251408 (E_RNA) where: Base-Base interactions energy: -373.773 where: short stacking energy: -134.520 Base-Backbone interact. energy: -0.333 local terms energy: -133.145827 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -41.475 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -429.714030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.714030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.961446 (E_RNA) where: Base-Base interactions energy: -339.660 where: short stacking energy: -122.211 Base-Backbone interact. energy: -0.689 local terms energy: -98.612275 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -26.466 Dist. restrs. and SS energy: 9.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -373.473058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.473058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.092830 (E_RNA) where: Base-Base interactions energy: -277.441 where: short stacking energy: -94.963 Base-Backbone interact. energy: 3.780 local terms energy: -113.431764 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -28.919 Dist. restrs. and SS energy: 13.620 (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: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -602.391618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.391618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.777339 (E_RNA) where: Base-Base interactions energy: -433.970 where: short stacking energy: -166.668 Base-Backbone interact. energy: -0.001 local terms energy: -169.263951 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -603.379692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.379692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.519988 (E_RNA) where: Base-Base interactions energy: -439.305 where: short stacking energy: -171.544 Base-Backbone interact. energy: -0.001 local terms energy: -164.214343 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -591.707476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.707476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.282240 (E_RNA) where: Base-Base interactions energy: -436.642 where: short stacking energy: -164.620 Base-Backbone interact. energy: -0.001 local terms energy: -156.642561 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -546.721512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.721512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.910616 (E_RNA) where: Base-Base interactions energy: -403.462 where: short stacking energy: -144.162 Base-Backbone interact. energy: -0.900 local terms energy: -143.548757 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -41.059 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -565.849549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.849549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.993736 (E_RNA) where: Base-Base interactions energy: -417.708 where: short stacking energy: -158.313 Base-Backbone interact. energy: -0.166 local terms energy: -148.119300 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -528.430165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.430165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.575006 (E_RNA) where: Base-Base interactions energy: -398.947 where: short stacking energy: -151.582 Base-Backbone interact. energy: 4.616 local terms energy: -136.244064 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -37.030 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -514.115304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.115304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.073447 (E_RNA) where: Base-Base interactions energy: -370.607 where: short stacking energy: -140.139 Base-Backbone interact. energy: -0.832 local terms energy: -147.634813 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -42.285 Dist. restrs. and SS energy: 4.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -509.847509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.847509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.834361 (E_RNA) where: Base-Base interactions energy: -381.376 where: short stacking energy: -140.533 Base-Backbone interact. energy: 3.515 local terms energy: -133.973942 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -39.959 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -385.537505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.537505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.545968 (E_RNA) where: Base-Base interactions energy: -295.652 where: short stacking energy: -114.098 Base-Backbone interact. energy: 0.224 local terms energy: -105.118019 where: bonds (distance) C4'-P energy: -9.537 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -24.734 Dist. restrs. and SS energy: 15.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -385.423175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.423175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.415355 (E_RNA) where: Base-Base interactions energy: -294.957 where: short stacking energy: -116.829 Base-Backbone interact. energy: 4.020 local terms energy: -108.275886 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -20.727 Dist. restrs. and SS energy: 9.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.797 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -597.246630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.246630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.430981 (E_RNA) where: Base-Base interactions energy: -437.364 where: short stacking energy: -170.283 Base-Backbone interact. energy: -0.252 local terms energy: -159.814686 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -584.848562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.848562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.417073 (E_RNA) where: Base-Base interactions energy: -432.620 where: short stacking energy: -163.652 Base-Backbone interact. energy: -0.006 local terms energy: -152.791768 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -586.251145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.251145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.409328 (E_RNA) where: Base-Base interactions energy: -431.067 where: short stacking energy: -166.173 Base-Backbone interact. energy: -0.002 local terms energy: -156.340674 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -568.571862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.571862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.879655 (E_RNA) where: Base-Base interactions energy: -424.102 where: short stacking energy: -157.072 Base-Backbone interact. energy: -0.005 local terms energy: -144.772078 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -542.991907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.991907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.939174 (E_RNA) where: Base-Base interactions energy: -399.965 where: short stacking energy: -143.491 Base-Backbone interact. energy: 0.295 local terms energy: -144.269050 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -41.098 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -523.574337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.574337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.436696 (E_RNA) where: Base-Base interactions energy: -386.950 where: short stacking energy: -149.046 Base-Backbone interact. energy: -0.532 local terms energy: -136.955029 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -40.839 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -530.178920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.178920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.452760 (E_RNA) where: Base-Base interactions energy: -398.410 where: short stacking energy: -148.478 Base-Backbone interact. energy: 0.030 local terms energy: -133.072353 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -41.784 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -517.193247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.193247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.902927 (E_RNA) where: Base-Base interactions energy: -386.282 where: short stacking energy: -149.145 Base-Backbone interact. energy: 0.718 local terms energy: -136.338970 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 4.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -405.245430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.245430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.125175 (E_RNA) where: Base-Base interactions energy: -306.092 where: short stacking energy: -102.576 Base-Backbone interact. energy: -0.637 local terms energy: -113.118954 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -25.569 Dist. restrs. and SS energy: 11.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.723 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -421.560496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.560496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.423894 (E_RNA) where: Base-Base interactions energy: -323.959 where: short stacking energy: -123.071 Base-Backbone interact. energy: 0.063 local terms energy: -107.014913 where: bonds (distance) C4'-P energy: -9.436 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -29.011 Dist. restrs. and SS energy: 7.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -602.240850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.240850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.589517 (E_RNA) where: Base-Base interactions energy: -435.809 where: short stacking energy: -166.865 Base-Backbone interact. energy: -0.006 local terms energy: -166.839637 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -591.774531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.774531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.081307 (E_RNA) where: Base-Base interactions energy: -442.843 where: short stacking energy: -170.906 Base-Backbone interact. energy: -0.000 local terms energy: -149.237668 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -585.351474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.351474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.489895 (E_RNA) where: Base-Base interactions energy: -430.220 where: short stacking energy: -160.796 Base-Backbone interact. energy: -0.007 local terms energy: -155.262571 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -580.029961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.029961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.355490 (E_RNA) where: Base-Base interactions energy: -427.696 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.007 local terms energy: -152.652333 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -524.672947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.672947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.800020 (E_RNA) where: Base-Base interactions energy: -383.716 where: short stacking energy: -132.365 Base-Backbone interact. energy: 0.418 local terms energy: -143.501671 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -536.216698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.216698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.133405 (E_RNA) where: Base-Base interactions energy: -391.106 where: short stacking energy: -143.470 Base-Backbone interact. energy: 0.693 local terms energy: -146.720073 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -511.026843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.026843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.121896 (E_RNA) where: Base-Base interactions energy: -382.221 where: short stacking energy: -143.192 Base-Backbone interact. energy: 1.732 local terms energy: -132.633319 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -488.301579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.301579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.874197 (E_RNA) where: Base-Base interactions energy: -365.298 where: short stacking energy: -130.725 Base-Backbone interact. energy: 0.766 local terms energy: -127.342494 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -445.276231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.276231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.879333 (E_RNA) where: Base-Base interactions energy: -331.866 where: short stacking energy: -115.185 Base-Backbone interact. energy: 6.550 local terms energy: -123.687843 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -35.229 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -408.760757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.760757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.286567 (E_RNA) where: Base-Base interactions energy: -308.134 where: short stacking energy: -115.945 Base-Backbone interact. energy: -0.599 local terms energy: -109.553490 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -29.908 Dist. restrs. and SS energy: 9.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -602.503517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.503517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.718953 (E_RNA) where: Base-Base interactions energy: -437.651 where: short stacking energy: -168.982 Base-Backbone interact. energy: -0.001 local terms energy: -165.067417 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -591.714230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.714230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.913391 (E_RNA) where: Base-Base interactions energy: -436.063 where: short stacking energy: -168.815 Base-Backbone interact. energy: -0.002 local terms energy: -155.848965 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -577.992645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.992645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.209875 (E_RNA) where: Base-Base interactions energy: -425.112 where: short stacking energy: -156.691 Base-Backbone interact. energy: -0.009 local terms energy: -153.088935 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -588.745390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.745390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.015897 (E_RNA) where: Base-Base interactions energy: -424.158 where: short stacking energy: -164.864 Base-Backbone interact. energy: -0.165 local terms energy: -164.693015 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -536.446108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.446108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.358452 (E_RNA) where: Base-Base interactions energy: -393.741 where: short stacking energy: -142.523 Base-Backbone interact. energy: 0.509 local terms energy: -144.126206 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -41.386 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -531.911071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.911071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.845447 (E_RNA) where: Base-Base interactions energy: -394.533 where: short stacking energy: -141.526 Base-Backbone interact. energy: -0.225 local terms energy: -138.087597 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -41.744 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -500.255984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.255984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.527523 (E_RNA) where: Base-Base interactions energy: -386.652 where: short stacking energy: -134.684 Base-Backbone interact. energy: -0.379 local terms energy: -117.496459 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -35.282 Dist. restrs. and SS energy: 4.272 (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: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -499.723203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.723203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.021001 (E_RNA) where: Base-Base interactions energy: -376.031 where: short stacking energy: -132.674 Base-Backbone interact. energy: 0.303 local terms energy: -124.293532 where: bonds (distance) C4'-P energy: -10.809 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -446.383724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.383724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.898025 (E_RNA) where: Base-Base interactions energy: -342.951 where: short stacking energy: -116.445 Base-Backbone interact. energy: -0.062 local terms energy: -110.024371 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -32.960 Dist. restrs. and SS energy: 6.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -400.996857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.996857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.680980 (E_RNA) where: Base-Base interactions energy: -297.402 where: short stacking energy: -105.117 Base-Backbone interact. energy: 1.987 local terms energy: -115.265887 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -26.112 Dist. restrs. and SS energy: 9.684 (S_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: 148 Temperature: 0.900000 Total energy: -608.756898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.756898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.398033 (E_RNA) where: Base-Base interactions energy: -440.956 where: short stacking energy: -167.870 Base-Backbone interact. energy: -0.002 local terms energy: -168.440144 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -588.255728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.255728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.733809 (E_RNA) where: Base-Base interactions energy: -424.079 where: short stacking energy: -166.824 Base-Backbone interact. energy: -0.000 local terms energy: -165.279912 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -585.232102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.232102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.684747 (E_RNA) where: Base-Base interactions energy: -433.046 where: short stacking energy: -166.133 Base-Backbone interact. energy: -0.157 local terms energy: -152.481820 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -578.761674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.761674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.967557 (E_RNA) where: Base-Base interactions energy: -423.772 where: short stacking energy: -157.054 Base-Backbone interact. energy: -0.022 local terms energy: -155.173603 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -538.492363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.492363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.709990 (E_RNA) where: Base-Base interactions energy: -401.617 where: short stacking energy: -146.735 Base-Backbone interact. energy: -0.356 local terms energy: -136.736849 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -536.197268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.197268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.704365 (E_RNA) where: Base-Base interactions energy: -401.857 where: short stacking energy: -149.442 Base-Backbone interact. energy: -0.411 local terms energy: -135.436249 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -45.408 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -511.662714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.662714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.858095 (E_RNA) where: Base-Base interactions energy: -380.941 where: short stacking energy: -138.134 Base-Backbone interact. energy: 3.115 local terms energy: -138.032095 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -41.325 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -487.723248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.723248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.794145 (E_RNA) where: Base-Base interactions energy: -356.083 where: short stacking energy: -131.533 Base-Backbone interact. energy: 0.770 local terms energy: -135.480815 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 3.071 (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: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -453.282936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.282936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.076013 (E_RNA) where: Base-Base interactions energy: -352.518 where: short stacking energy: -126.671 Base-Backbone interact. energy: 0.824 local terms energy: -104.381609 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -31.030 Dist. restrs. and SS energy: 2.793 (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: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -405.075978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.075978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.558600 (E_RNA) where: Base-Base interactions energy: -306.467 where: short stacking energy: -103.912 Base-Backbone interact. energy: 1.690 local terms energy: -108.781508 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -26.972 Dist. restrs. and SS energy: 8.483 (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: 149 Temperature: 0.900000 Total energy: -602.948873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.948873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.091075 (E_RNA) where: Base-Base interactions energy: -436.519 where: short stacking energy: -168.031 Base-Backbone interact. energy: -0.244 local terms energy: -166.327945 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -598.184568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.184568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.312524 (E_RNA) where: Base-Base interactions energy: -431.480 where: short stacking energy: -165.797 Base-Backbone interact. energy: -0.158 local terms energy: -166.798527 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -583.922676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.922676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.659153 (E_RNA) where: Base-Base interactions energy: -429.685 where: short stacking energy: -164.116 Base-Backbone interact. energy: -0.003 local terms energy: -155.112207 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -574.094964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.094964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.220507 (E_RNA) where: Base-Base interactions energy: -426.404 where: short stacking energy: -161.708 Base-Backbone interact. energy: -0.010 local terms energy: -147.805959 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -533.861108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.861108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.158524 (E_RNA) where: Base-Base interactions energy: -399.158 where: short stacking energy: -144.319 Base-Backbone interact. energy: 2.845 local terms energy: -137.845294 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -532.660618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.660618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.731263 (E_RNA) where: Base-Base interactions energy: -395.361 where: short stacking energy: -148.202 Base-Backbone interact. energy: -2.046 local terms energy: -136.324192 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -522.560386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.560386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.009471 (E_RNA) where: Base-Base interactions energy: -393.246 where: short stacking energy: -146.635 Base-Backbone interact. energy: 0.289 local terms energy: -130.052158 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -479.941634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.941634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.232435 (E_RNA) where: Base-Base interactions energy: -355.122 where: short stacking energy: -140.335 Base-Backbone interact. energy: 0.797 local terms energy: -132.906982 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 7.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -489.726021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.726021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.129510 (E_RNA) where: Base-Base interactions energy: -371.962 where: short stacking energy: -132.806 Base-Backbone interact. energy: 2.589 local terms energy: -123.756583 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -410.895678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.895678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.911418 (E_RNA) where: Base-Base interactions energy: -320.184 where: short stacking energy: -114.388 Base-Backbone interact. energy: -0.674 local terms energy: -103.638302 where: bonds (distance) C4'-P energy: -13.161 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -26.444 Dist. restrs. and SS energy: 13.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -610.847934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.847934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.094830 (E_RNA) where: Base-Base interactions energy: -444.990 where: short stacking energy: -174.806 Base-Backbone interact. energy: -0.005 local terms energy: -166.100006 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -600.772961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.772961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.854382 (E_RNA) where: Base-Base interactions energy: -433.959 where: short stacking energy: -161.780 Base-Backbone interact. energy: -0.212 local terms energy: -169.187915 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -52.335 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.504 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -585.932917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.932917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.320788 (E_RNA) where: Base-Base interactions energy: -432.706 where: short stacking energy: -163.027 Base-Backbone interact. energy: -0.001 local terms energy: -153.614233 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -576.480807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.480807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.637757 (E_RNA) where: Base-Base interactions energy: -418.968 where: short stacking energy: -157.375 Base-Backbone interact. energy: -0.001 local terms energy: -157.668379 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -544.897346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.897346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.521390 (E_RNA) where: Base-Base interactions energy: -394.965 where: short stacking energy: -144.938 Base-Backbone interact. energy: 0.510 local terms energy: -151.065653 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -41.576 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -521.498026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.498026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.610428 (E_RNA) where: Base-Base interactions energy: -398.651 where: short stacking energy: -145.935 Base-Backbone interact. energy: 0.623 local terms energy: -124.583140 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -480.720359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.720359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.164345 (E_RNA) where: Base-Base interactions energy: -357.571 where: short stacking energy: -130.616 Base-Backbone interact. energy: 0.382 local terms energy: -126.975683 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -496.568254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.568254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.486793 (E_RNA) where: Base-Base interactions energy: -366.787 where: short stacking energy: -132.824 Base-Backbone interact. energy: -1.036 local terms energy: -134.663811 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 5.919 (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: 150 Temperature: 1.300000 Total energy: -497.931236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.931236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.279496 (E_RNA) where: Base-Base interactions energy: -371.989 where: short stacking energy: -132.324 Base-Backbone interact. energy: -0.567 local terms energy: -128.723313 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -403.128450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.128450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.348144 (E_RNA) where: Base-Base interactions energy: -301.479 where: short stacking energy: -106.982 Base-Backbone interact. energy: 1.122 local terms energy: -117.282602 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -28.877 Dist. restrs. and SS energy: 14.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -605.139087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.139087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.266514 (E_RNA) where: Base-Base interactions energy: -443.206 where: short stacking energy: -168.553 Base-Backbone interact. energy: -0.003 local terms energy: -162.057528 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -592.478817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.478817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.717471 (E_RNA) where: Base-Base interactions energy: -434.452 where: short stacking energy: -164.535 Base-Backbone interact. energy: -0.046 local terms energy: -158.357600 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -596.628739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.628739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.843307 (E_RNA) where: Base-Base interactions energy: -429.267 where: short stacking energy: -166.276 Base-Backbone interact. energy: -0.002 local terms energy: -168.291716 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -575.387977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.387977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.498203 (E_RNA) where: Base-Base interactions energy: -421.885 where: short stacking energy: -154.725 Base-Backbone interact. energy: -0.491 local terms energy: -154.099890 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -553.814964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.814964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.658813 (E_RNA) where: Base-Base interactions energy: -409.185 where: short stacking energy: -156.262 Base-Backbone interact. energy: -0.077 local terms energy: -145.397266 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -42.383 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -515.691027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.691027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.532663 (E_RNA) where: Base-Base interactions energy: -374.633 where: short stacking energy: -142.783 Base-Backbone interact. energy: 0.332 local terms energy: -144.231559 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -36.329 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -485.248561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.248561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.209521 (E_RNA) where: Base-Base interactions energy: -350.853 where: short stacking energy: -122.206 Base-Backbone interact. energy: -0.050 local terms energy: -137.440442 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -33.951 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -529.133767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.133767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.467658 (E_RNA) where: Base-Base interactions energy: -398.320 where: short stacking energy: -146.257 Base-Backbone interact. energy: -1.360 local terms energy: -129.787229 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -504.760780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.760780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.341073 (E_RNA) where: Base-Base interactions energy: -379.669 where: short stacking energy: -143.098 Base-Backbone interact. energy: -1.420 local terms energy: -124.251783 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -403.352640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.352640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.019451 (E_RNA) where: Base-Base interactions energy: -313.991 where: short stacking energy: -119.479 Base-Backbone interact. energy: 2.907 local terms energy: -105.934881 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: 13.667 (S_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: 152 Temperature: 0.900000 Total energy: -599.425315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.425315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.930155 (E_RNA) where: Base-Base interactions energy: -437.140 where: short stacking energy: -168.155 Base-Backbone interact. energy: -0.008 local terms energy: -162.782056 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -593.265611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.265611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.387738 (E_RNA) where: Base-Base interactions energy: -440.855 where: short stacking energy: -167.209 Base-Backbone interact. energy: -0.003 local terms energy: -152.529430 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -584.196816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.196816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.641864 (E_RNA) where: Base-Base interactions energy: -427.373 where: short stacking energy: -162.913 Base-Backbone interact. energy: -0.002 local terms energy: -157.948715 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -597.261207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.261207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.492761 (E_RNA) where: Base-Base interactions energy: -431.915 where: short stacking energy: -167.100 Base-Backbone interact. energy: 0.015 local terms energy: -165.593454 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -534.960296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.960296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.425437 (E_RNA) where: Base-Base interactions energy: -393.238 where: short stacking energy: -141.264 Base-Backbone interact. energy: 0.002 local terms energy: -142.189761 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -40.848 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -530.182542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.182542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.673445 (E_RNA) where: Base-Base interactions energy: -396.321 where: short stacking energy: -151.254 Base-Backbone interact. energy: -0.897 local terms energy: -134.455876 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -41.459 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -518.820808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.820808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.828640 (E_RNA) where: Base-Base interactions energy: -383.931 where: short stacking energy: -143.107 Base-Backbone interact. energy: 0.577 local terms energy: -137.474054 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -472.907716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.907716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.902224 (E_RNA) where: Base-Base interactions energy: -360.130 where: short stacking energy: -130.348 Base-Backbone interact. energy: -0.641 local terms energy: -115.286394 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -34.089 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -510.605725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.605725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.477786 (E_RNA) where: Base-Base interactions energy: -395.729 where: short stacking energy: -141.747 Base-Backbone interact. energy: -1.046 local terms energy: -114.702802 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -417.386722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.386722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.438014 (E_RNA) where: Base-Base interactions energy: -315.007 where: short stacking energy: -112.140 Base-Backbone interact. energy: 1.558 local terms energy: -114.988929 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -25.252 Dist. restrs. and SS energy: 11.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -603.767720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.767720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.256819 (E_RNA) where: Base-Base interactions energy: -431.676 where: short stacking energy: -161.929 Base-Backbone interact. energy: -0.002 local terms energy: -172.578738 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -600.654864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.654864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.746451 (E_RNA) where: Base-Base interactions energy: -437.606 where: short stacking energy: -168.761 Base-Backbone interact. energy: -0.124 local terms energy: -163.017225 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -582.609533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.609533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.638984 (E_RNA) where: Base-Base interactions energy: -433.192 where: short stacking energy: -167.036 Base-Backbone interact. energy: -0.004 local terms energy: -150.976567 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -587.465806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.465806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.774023 (E_RNA) where: Base-Base interactions energy: -429.249 where: short stacking energy: -161.541 Base-Backbone interact. energy: -0.216 local terms energy: -158.309222 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -535.933413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.933413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.171321 (E_RNA) where: Base-Base interactions energy: -394.800 where: short stacking energy: -140.838 Base-Backbone interact. energy: 0.257 local terms energy: -142.629177 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 1.238 (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: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -547.276364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.276364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.931319 (E_RNA) where: Base-Base interactions energy: -404.488 where: short stacking energy: -150.601 Base-Backbone interact. energy: -1.038 local terms energy: -142.405092 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -544.159201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.159201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.608480 (E_RNA) where: Base-Base interactions energy: -406.620 where: short stacking energy: -152.130 Base-Backbone interact. energy: 0.861 local terms energy: -138.849904 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -40.076 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -521.587232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.587232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.250589 (E_RNA) where: Base-Base interactions energy: -384.779 where: short stacking energy: -143.940 Base-Backbone interact. energy: -0.009 local terms energy: -137.462420 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -469.024262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.024262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.166849 (E_RNA) where: Base-Base interactions energy: -366.743 where: short stacking energy: -130.492 Base-Backbone interact. energy: 1.659 local terms energy: -109.648083 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: 5.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -434.883136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.883136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.752974 (E_RNA) where: Base-Base interactions energy: -322.562 where: short stacking energy: -125.818 Base-Backbone interact. energy: 0.362 local terms energy: -121.553624 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -27.464 Dist. restrs. and SS energy: 8.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -604.554935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.554935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.737973 (E_RNA) where: Base-Base interactions energy: -441.419 where: short stacking energy: -169.180 Base-Backbone interact. energy: -0.054 local terms energy: -163.811320 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -598.264452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.264452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.387381 (E_RNA) where: Base-Base interactions energy: -433.356 where: short stacking energy: -163.618 Base-Backbone interact. energy: -0.284 local terms energy: -164.747041 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -593.379278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.379278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.527968 (E_RNA) where: Base-Base interactions energy: -434.172 where: short stacking energy: -165.484 Base-Backbone interact. energy: -0.198 local terms energy: -159.157984 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -52.248 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -574.327574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.327574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.777765 (E_RNA) where: Base-Base interactions energy: -420.566 where: short stacking energy: -159.855 Base-Backbone interact. energy: -0.003 local terms energy: -154.926982 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -533.792120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.792120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.764198 (E_RNA) where: Base-Base interactions energy: -383.554 where: short stacking energy: -145.389 Base-Backbone interact. energy: 0.721 local terms energy: -153.931099 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -41.257 Dist. restrs. and SS energy: 2.972 (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: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -514.541523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.541523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.985322 (E_RNA) where: Base-Base interactions energy: -381.739 where: short stacking energy: -143.330 Base-Backbone interact. energy: -0.122 local terms energy: -134.123869 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -38.117 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -519.038201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.038201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.770240 (E_RNA) where: Base-Base interactions energy: -369.582 where: short stacking energy: -137.162 Base-Backbone interact. energy: -0.008 local terms energy: -151.180670 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -517.538896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.538896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.341980 (E_RNA) where: Base-Base interactions energy: -390.350 where: short stacking energy: -141.172 Base-Backbone interact. energy: -1.185 local terms energy: -126.887620 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -483.338522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.338522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.424339 (E_RNA) where: Base-Base interactions energy: -360.974 where: short stacking energy: -132.655 Base-Backbone interact. energy: -0.413 local terms energy: -123.036811 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -34.904 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -413.554604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.554604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.428724 (E_RNA) where: Base-Base interactions energy: -318.383 where: short stacking energy: -119.275 Base-Backbone interact. energy: -0.289 local terms energy: -100.756546 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -11.661 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -29.319 Dist. restrs. and SS energy: 5.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -606.409735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.409735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.672502 (E_RNA) where: Base-Base interactions energy: -445.161 where: short stacking energy: -166.936 Base-Backbone interact. energy: -0.001 local terms energy: -163.067664 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -52.470 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -601.674550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.674550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.192725 (E_RNA) where: Base-Base interactions energy: -443.635 where: short stacking energy: -168.034 Base-Backbone interact. energy: -0.281 local terms energy: -158.276025 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -598.051788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.051788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.560166 (E_RNA) where: Base-Base interactions energy: -435.903 where: short stacking energy: -168.093 Base-Backbone interact. energy: -0.005 local terms energy: -162.652290 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -570.927036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.927036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.204247 (E_RNA) where: Base-Base interactions energy: -426.165 where: short stacking energy: -162.130 Base-Backbone interact. energy: -0.003 local terms energy: -145.036147 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -535.200903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.200903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.016118 (E_RNA) where: Base-Base interactions energy: -395.332 where: short stacking energy: -143.702 Base-Backbone interact. energy: 2.152 local terms energy: -142.836856 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -523.762210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.762210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.002430 (E_RNA) where: Base-Base interactions energy: -386.609 where: short stacking energy: -147.253 Base-Backbone interact. energy: -0.452 local terms energy: -138.941436 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -517.519224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.519224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.750220 (E_RNA) where: Base-Base interactions energy: -382.792 where: short stacking energy: -140.194 Base-Backbone interact. energy: -0.359 local terms energy: -137.599464 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -35.775 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -495.684188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.684188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.885914 (E_RNA) where: Base-Base interactions energy: -393.243 where: short stacking energy: -140.680 Base-Backbone interact. energy: -0.364 local terms energy: -108.500322 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.221 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -447.533877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.533877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.039120 (E_RNA) where: Base-Base interactions energy: -330.745 where: short stacking energy: -122.057 Base-Backbone interact. energy: -0.134 local terms energy: -125.160047 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -33.626 Dist. restrs. and SS energy: 8.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -413.148653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.148653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.923369 (E_RNA) where: Base-Base interactions energy: -320.398 where: short stacking energy: -110.991 Base-Backbone interact. energy: -0.342 local terms energy: -101.218796 where: bonds (distance) C4'-P energy: -8.802 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -27.483 Dist. restrs. and SS energy: 8.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -600.415494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.415494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.675469 (E_RNA) where: Base-Base interactions energy: -440.351 where: short stacking energy: -168.276 Base-Backbone interact. energy: -0.008 local terms energy: -160.317296 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -599.905692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.905692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.142518 (E_RNA) where: Base-Base interactions energy: -434.124 where: short stacking energy: -160.423 Base-Backbone interact. energy: -0.003 local terms energy: -166.016182 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -589.892436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.892436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.147563 (E_RNA) where: Base-Base interactions energy: -440.489 where: short stacking energy: -173.220 Base-Backbone interact. energy: -0.157 local terms energy: -149.501942 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -574.721517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.721517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.137248 (E_RNA) where: Base-Base interactions energy: -424.062 where: short stacking energy: -160.221 Base-Backbone interact. energy: -0.172 local terms energy: -150.903935 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -525.979370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.979370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.449781 (E_RNA) where: Base-Base interactions energy: -392.842 where: short stacking energy: -142.601 Base-Backbone interact. energy: -0.140 local terms energy: -135.467721 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -15.422 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -40.688 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -543.808851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.808851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.343240 (E_RNA) where: Base-Base interactions energy: -391.969 where: short stacking energy: -151.033 Base-Backbone interact. energy: -0.439 local terms energy: -151.935827 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -513.265526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.265526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.478280 (E_RNA) where: Base-Base interactions energy: -375.882 where: short stacking energy: -132.647 Base-Backbone interact. energy: -1.152 local terms energy: -141.444640 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -41.884 Dist. restrs. and SS energy: 5.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -528.032638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.032638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.811435 (E_RNA) where: Base-Base interactions energy: -386.376 where: short stacking energy: -141.868 Base-Backbone interact. energy: 2.047 local terms energy: -145.482032 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -444.158885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.158885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.525784 (E_RNA) where: Base-Base interactions energy: -331.221 where: short stacking energy: -119.145 Base-Backbone interact. energy: -0.662 local terms energy: -119.642121 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -32.086 Dist. restrs. and SS energy: 7.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -432.262840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.262840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.568436 (E_RNA) where: Base-Base interactions energy: -314.751 where: short stacking energy: -105.238 Base-Backbone interact. energy: -0.941 local terms energy: -123.876104 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -27.281 Dist. restrs. and SS energy: 7.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -607.814719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.814719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.371659 (E_RNA) where: Base-Base interactions energy: -442.281 where: short stacking energy: -169.885 Base-Backbone interact. energy: -0.282 local terms energy: -169.135398 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -35.145 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.327 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -600.583406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.583406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.984327 (E_RNA) where: Base-Base interactions energy: -433.543 where: short stacking energy: -168.442 Base-Backbone interact. energy: -0.290 local terms energy: -167.151636 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -591.017418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.017418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.138284 (E_RNA) where: Base-Base interactions energy: -429.469 where: short stacking energy: -166.349 Base-Backbone interact. energy: 0.206 local terms energy: -161.874657 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -541.172518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.172518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.553264 (E_RNA) where: Base-Base interactions energy: -403.440 where: short stacking energy: -146.898 Base-Backbone interact. energy: -0.866 local terms energy: -137.247345 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -570.413606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.413606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.015787 (E_RNA) where: Base-Base interactions energy: -420.595 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.282 local terms energy: -150.138681 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -519.039368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.039368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.784888 (E_RNA) where: Base-Base interactions energy: -378.088 where: short stacking energy: -136.987 Base-Backbone interact. energy: -0.193 local terms energy: -141.504301 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -35.894 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -523.792880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.792880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.960943 (E_RNA) where: Base-Base interactions energy: -393.752 where: short stacking energy: -138.747 Base-Backbone interact. energy: 1.521 local terms energy: -132.730643 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -505.753587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.753587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.211649 (E_RNA) where: Base-Base interactions energy: -385.578 where: short stacking energy: -137.293 Base-Backbone interact. energy: -1.181 local terms energy: -121.453039 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -420.482639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.482639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.071528 (E_RNA) where: Base-Base interactions energy: -311.079 where: short stacking energy: -111.799 Base-Backbone interact. energy: 0.178 local terms energy: -116.170342 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -31.213 Dist. restrs. and SS energy: 6.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -436.128128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.128128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.203608 (E_RNA) where: Base-Base interactions energy: -319.279 where: short stacking energy: -109.902 Base-Backbone interact. energy: 5.003 local terms energy: -125.928018 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -27.686 Dist. restrs. and SS energy: 4.075 (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: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -613.397271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.397271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.491084 (E_RNA) where: Base-Base interactions energy: -445.457 where: short stacking energy: -170.646 Base-Backbone interact. energy: -0.000 local terms energy: -168.033878 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -52.245 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -596.292037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.292037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.448990 (E_RNA) where: Base-Base interactions energy: -435.013 where: short stacking energy: -167.125 Base-Backbone interact. energy: -0.043 local terms energy: -162.834322 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.441 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -600.411661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.411661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.836236 (E_RNA) where: Base-Base interactions energy: -432.479 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.000 local terms energy: -169.066422 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -52.374 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -553.194824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.194824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.303810 (E_RNA) where: Base-Base interactions energy: -403.663 where: short stacking energy: -147.629 Base-Backbone interact. energy: -0.969 local terms energy: -149.672433 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -563.970131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.970131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.806516 (E_RNA) where: Base-Base interactions energy: -416.726 where: short stacking energy: -158.841 Base-Backbone interact. energy: -0.032 local terms energy: -148.048309 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -46.084 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -517.552672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.552672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.209260 (E_RNA) where: Base-Base interactions energy: -381.411 where: short stacking energy: -136.635 Base-Backbone interact. energy: -1.171 local terms energy: -135.628027 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -504.634842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.634842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.032740 (E_RNA) where: Base-Base interactions energy: -374.491 where: short stacking energy: -133.713 Base-Backbone interact. energy: -0.049 local terms energy: -132.584623 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -512.888499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.888499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.520615 (E_RNA) where: Base-Base interactions energy: -380.021 where: short stacking energy: -139.249 Base-Backbone interact. energy: 0.196 local terms energy: -133.694891 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -41.595 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -433.288994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.288994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.347872 (E_RNA) where: Base-Base interactions energy: -326.013 where: short stacking energy: -115.295 Base-Backbone interact. energy: -1.175 local terms energy: -110.159843 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -26.925 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -402.514083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.514083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.704468 (E_RNA) where: Base-Base interactions energy: -305.587 where: short stacking energy: -104.738 Base-Backbone interact. energy: -1.165 local terms energy: -101.953067 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -22.173 Dist. restrs. and SS energy: 6.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -608.545517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.545517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.765331 (E_RNA) where: Base-Base interactions energy: -437.071 where: short stacking energy: -171.488 Base-Backbone interact. energy: -0.042 local terms energy: -171.652917 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -604.296923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.296923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.609035 (E_RNA) where: Base-Base interactions energy: -433.037 where: short stacking energy: -167.497 Base-Backbone interact. energy: -0.742 local terms energy: -171.534115 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -589.108076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.108076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.245669 (E_RNA) where: Base-Base interactions energy: -433.756 where: short stacking energy: -163.926 Base-Backbone interact. energy: -0.000 local terms energy: -155.800150 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -575.907399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.907399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.436177 (E_RNA) where: Base-Base interactions energy: -421.434 where: short stacking energy: -158.360 Base-Backbone interact. energy: -0.016 local terms energy: -154.986920 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -547.146660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.146660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.128117 (E_RNA) where: Base-Base interactions energy: -403.297 where: short stacking energy: -150.262 Base-Backbone interact. energy: 0.221 local terms energy: -145.051698 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -529.553630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.553630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.402443 (E_RNA) where: Base-Base interactions energy: -394.680 where: short stacking energy: -143.963 Base-Backbone interact. energy: 2.138 local terms energy: -138.860459 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -498.569280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.569280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.009149 (E_RNA) where: Base-Base interactions energy: -371.731 where: short stacking energy: -138.303 Base-Backbone interact. energy: -1.767 local terms energy: -126.511527 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -35.157 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -515.833168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.833168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.057635 (E_RNA) where: Base-Base interactions energy: -377.202 where: short stacking energy: -139.423 Base-Backbone interact. energy: 1.158 local terms energy: -141.014215 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -39.820 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -432.789167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.789167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.780194 (E_RNA) where: Base-Base interactions energy: -333.995 where: short stacking energy: -119.345 Base-Backbone interact. energy: 7.639 local terms energy: -116.393456 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -24.184 Dist. restrs. and SS energy: 6.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.970 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -425.069655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.069655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.859814 (E_RNA) where: Base-Base interactions energy: -316.884 where: short stacking energy: -112.633 Base-Backbone interact. energy: -0.277 local terms energy: -113.698744 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -27.489 Dist. restrs. and SS energy: 5.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -596.940829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.940829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.158976 (E_RNA) where: Base-Base interactions energy: -435.304 where: short stacking energy: -160.371 Base-Backbone interact. energy: -0.006 local terms energy: -161.849145 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -603.559143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.559143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.644077 (E_RNA) where: Base-Base interactions energy: -434.812 where: short stacking energy: -166.249 Base-Backbone interact. energy: -0.000 local terms energy: -168.831646 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -52.316 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -590.057919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.057919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.353306 (E_RNA) where: Base-Base interactions energy: -426.154 where: short stacking energy: -163.496 Base-Backbone interact. energy: -0.166 local terms energy: -164.033295 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -574.226064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.226064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.108103 (E_RNA) where: Base-Base interactions energy: -424.847 where: short stacking energy: -166.087 Base-Backbone interact. energy: -0.451 local terms energy: -149.810465 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -537.191733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.191733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.019784 (E_RNA) where: Base-Base interactions energy: -402.295 where: short stacking energy: -142.129 Base-Backbone interact. energy: 1.981 local terms energy: -139.705612 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -540.561102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.561102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.877647 (E_RNA) where: Base-Base interactions energy: -408.079 where: short stacking energy: -152.872 Base-Backbone interact. energy: 1.372 local terms energy: -134.170682 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -517.155210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.155210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.757484 (E_RNA) where: Base-Base interactions energy: -387.095 where: short stacking energy: -145.510 Base-Backbone interact. energy: 1.648 local terms energy: -133.309816 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -480.432912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.432912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.962759 (E_RNA) where: Base-Base interactions energy: -354.814 where: short stacking energy: -128.459 Base-Backbone interact. energy: -0.192 local terms energy: -131.282138 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -34.074 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.325 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -412.108843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.108843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.691339 (E_RNA) where: Base-Base interactions energy: -308.111 where: short stacking energy: -117.151 Base-Backbone interact. energy: -0.406 local terms energy: -112.174460 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -30.293 Dist. restrs. and SS energy: 8.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -433.087633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.087633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.986924 (E_RNA) where: Base-Base interactions energy: -332.923 where: short stacking energy: -126.922 Base-Backbone interact. energy: 2.785 local terms energy: -108.848912 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -32.104 Dist. restrs. and SS energy: 5.899 (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: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -594.408983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.408983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.661226 (E_RNA) where: Base-Base interactions energy: -435.463 where: short stacking energy: -165.337 Base-Backbone interact. energy: -0.002 local terms energy: -159.196697 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -590.199085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.199085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.343657 (E_RNA) where: Base-Base interactions energy: -439.020 where: short stacking energy: -163.477 Base-Backbone interact. energy: -0.000 local terms energy: -151.323557 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -593.235681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.235681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.611553 (E_RNA) where: Base-Base interactions energy: -434.548 where: short stacking energy: -165.086 Base-Backbone interact. energy: -0.002 local terms energy: -159.060761 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -585.029136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.029136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.147099 (E_RNA) where: Base-Base interactions energy: -430.634 where: short stacking energy: -161.654 Base-Backbone interact. energy: -0.001 local terms energy: -154.512541 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -537.781107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.781107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.352049 (E_RNA) where: Base-Base interactions energy: -399.114 where: short stacking energy: -143.112 Base-Backbone interact. energy: 4.411 local terms energy: -143.648624 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -38.706 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -538.650581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.650581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.132630 (E_RNA) where: Base-Base interactions energy: -400.743 where: short stacking energy: -148.604 Base-Backbone interact. energy: -0.273 local terms energy: -138.116682 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -511.526881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.526881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.444102 (E_RNA) where: Base-Base interactions energy: -378.256 where: short stacking energy: -137.572 Base-Backbone interact. energy: 3.710 local terms energy: -137.898725 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -41.875 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -502.353961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.353961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.162193 (E_RNA) where: Base-Base interactions energy: -381.587 where: short stacking energy: -134.171 Base-Backbone interact. energy: -0.073 local terms energy: -122.502409 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -420.826973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.826973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.319025 (E_RNA) where: Base-Base interactions energy: -316.996 where: short stacking energy: -113.717 Base-Backbone interact. energy: -0.530 local terms energy: -113.793038 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -29.900 Dist. restrs. and SS energy: 10.492 (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: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -438.228932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.228932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.643304 (E_RNA) where: Base-Base interactions energy: -316.118 where: short stacking energy: -117.374 Base-Backbone interact. energy: -1.453 local terms energy: -127.247404 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -30.560 Dist. restrs. and SS energy: 6.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -604.466134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.466134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.834531 (E_RNA) where: Base-Base interactions energy: -438.492 where: short stacking energy: -163.817 Base-Backbone interact. energy: -0.005 local terms energy: -166.338042 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -592.589253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.589253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.668210 (E_RNA) where: Base-Base interactions energy: -441.641 where: short stacking energy: -165.573 Base-Backbone interact. energy: -0.001 local terms energy: -151.233292 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -588.893239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.893239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.474618 (E_RNA) where: Base-Base interactions energy: -427.980 where: short stacking energy: -164.243 Base-Backbone interact. energy: -0.067 local terms energy: -161.426934 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -585.340795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.340795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.373166 (E_RNA) where: Base-Base interactions energy: -433.306 where: short stacking energy: -166.424 Base-Backbone interact. energy: -0.001 local terms energy: -152.066060 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -543.106493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.106493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.723493 (E_RNA) where: Base-Base interactions energy: -403.459 where: short stacking energy: -147.164 Base-Backbone interact. energy: 0.764 local terms energy: -141.028127 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -40.124 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -542.880075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.880075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.463041 (E_RNA) where: Base-Base interactions energy: -392.492 where: short stacking energy: -139.865 Base-Backbone interact. energy: 0.336 local terms energy: -151.307140 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -40.977 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -481.427045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.427045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.197206 (E_RNA) where: Base-Base interactions energy: -355.071 where: short stacking energy: -117.496 Base-Backbone interact. energy: -0.075 local terms energy: -130.051361 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -32.475 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -510.950769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.950769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.881759 (E_RNA) where: Base-Base interactions energy: -385.548 where: short stacking energy: -144.442 Base-Backbone interact. energy: 3.234 local terms energy: -134.731757 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -33.787 Dist. restrs. and SS energy: 5.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -430.951705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.951705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.727189 (E_RNA) where: Base-Base interactions energy: -313.610 where: short stacking energy: -113.884 Base-Backbone interact. energy: -0.592 local terms energy: -120.525247 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -31.223 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -409.126086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.126086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.026437 (E_RNA) where: Base-Base interactions energy: -301.985 where: short stacking energy: -98.017 Base-Backbone interact. energy: 0.205 local terms energy: -111.245680 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -24.308 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -609.913271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.913271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.084264 (E_RNA) where: Base-Base interactions energy: -435.761 where: short stacking energy: -165.871 Base-Backbone interact. energy: -0.008 local terms energy: -174.315112 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -604.570702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.570702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.723206 (E_RNA) where: Base-Base interactions energy: -443.700 where: short stacking energy: -166.085 Base-Backbone interact. energy: -0.004 local terms energy: -161.230814 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -581.229490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.229490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.431469 (E_RNA) where: Base-Base interactions energy: -431.038 where: short stacking energy: -162.637 Base-Backbone interact. energy: -0.004 local terms energy: -153.025818 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.636 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -587.042761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.042761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.340620 (E_RNA) where: Base-Base interactions energy: -428.000 where: short stacking energy: -167.836 Base-Backbone interact. energy: -0.001 local terms energy: -159.339511 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -537.845399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.845399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.316708 (E_RNA) where: Base-Base interactions energy: -406.940 where: short stacking energy: -150.792 Base-Backbone interact. energy: 0.689 local terms energy: -132.065651 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -41.897 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -526.721123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.721123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.240255 (E_RNA) where: Base-Base interactions energy: -392.821 where: short stacking energy: -141.193 Base-Backbone interact. energy: 1.306 local terms energy: -137.725450 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -485.241555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.241555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.314096 (E_RNA) where: Base-Base interactions energy: -363.717 where: short stacking energy: -132.485 Base-Backbone interact. energy: -0.012 local terms energy: -126.288287 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -35.496 Dist. restrs. and SS energy: 4.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -514.615976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.615976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.610347 (E_RNA) where: Base-Base interactions energy: -387.599 where: short stacking energy: -140.723 Base-Backbone interact. energy: 3.839 local terms energy: -132.850182 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -435.336145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.336145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.178937 (E_RNA) where: Base-Base interactions energy: -332.459 where: short stacking energy: -117.520 Base-Backbone interact. energy: 5.277 local terms energy: -113.973285 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -30.186 Dist. restrs. and SS energy: 4.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -405.383733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.383733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.111059 (E_RNA) where: Base-Base interactions energy: -310.370 where: short stacking energy: -110.892 Base-Backbone interact. energy: -1.412 local terms energy: -103.329621 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -9.215 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -22.414 Dist. restrs. and SS energy: 9.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -605.200847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.200847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.538429 (E_RNA) where: Base-Base interactions energy: -435.034 where: short stacking energy: -167.869 Base-Backbone interact. energy: -0.001 local terms energy: -170.502981 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -601.368174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.368174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.639089 (E_RNA) where: Base-Base interactions energy: -430.468 where: short stacking energy: -159.454 Base-Backbone interact. energy: -0.122 local terms energy: -171.049061 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -592.080024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.080024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.173587 (E_RNA) where: Base-Base interactions energy: -433.816 where: short stacking energy: -167.796 Base-Backbone interact. energy: -0.527 local terms energy: -157.830018 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -580.000867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.000867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.233277 (E_RNA) where: Base-Base interactions energy: -430.273 where: short stacking energy: -165.121 Base-Backbone interact. energy: -0.158 local terms energy: -150.201925 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -542.223764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.223764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.800619 (E_RNA) where: Base-Base interactions energy: -395.587 where: short stacking energy: -145.309 Base-Backbone interact. energy: 0.213 local terms energy: -147.425996 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -515.661378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.661378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.319797 (E_RNA) where: Base-Base interactions energy: -387.745 where: short stacking energy: -143.123 Base-Backbone interact. energy: 0.182 local terms energy: -128.757267 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -527.769962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.769962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.537521 (E_RNA) where: Base-Base interactions energy: -384.512 where: short stacking energy: -140.062 Base-Backbone interact. energy: -1.100 local terms energy: -142.925711 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -41.128 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -484.560808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.560808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.964720 (E_RNA) where: Base-Base interactions energy: -366.638 where: short stacking energy: -130.038 Base-Backbone interact. energy: 3.279 local terms energy: -122.066455 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -417.888341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.888341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.016622 (E_RNA) where: Base-Base interactions energy: -306.194 where: short stacking energy: -110.422 Base-Backbone interact. energy: 4.778 local terms energy: -121.255460 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -30.073 Dist. restrs. and SS energy: 4.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -396.471718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.471718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.695586 (E_RNA) where: Base-Base interactions energy: -294.618 where: short stacking energy: -108.741 Base-Backbone interact. energy: -0.500 local terms energy: -113.577868 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -26.768 Dist. restrs. and SS energy: 12.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -596.781801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.781801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.925475 (E_RNA) where: Base-Base interactions energy: -436.097 where: short stacking energy: -163.295 Base-Backbone interact. energy: -0.002 local terms energy: -160.826052 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -598.819123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.819123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.879661 (E_RNA) where: Base-Base interactions energy: -438.112 where: short stacking energy: -168.632 Base-Backbone interact. energy: -0.001 local terms energy: -160.766680 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -593.096959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.096959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.439079 (E_RNA) where: Base-Base interactions energy: -436.342 where: short stacking energy: -165.910 Base-Backbone interact. energy: -0.009 local terms energy: -157.088604 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -577.729213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.729213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.988388 (E_RNA) where: Base-Base interactions energy: -427.527 where: short stacking energy: -164.571 Base-Backbone interact. energy: -0.010 local terms energy: -150.450601 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -528.286234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.286234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.768055 (E_RNA) where: Base-Base interactions energy: -388.493 where: short stacking energy: -146.016 Base-Backbone interact. energy: -0.965 local terms energy: -142.310433 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -533.588807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.588807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.817895 (E_RNA) where: Base-Base interactions energy: -390.632 where: short stacking energy: -147.415 Base-Backbone interact. energy: 3.393 local terms energy: -147.578751 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -41.020 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -514.279952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.279952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.629865 (E_RNA) where: Base-Base interactions energy: -381.200 where: short stacking energy: -134.644 Base-Backbone interact. energy: -2.428 local terms energy: -132.002270 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -36.360 Dist. restrs. and SS energy: 1.350 (S_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: 165 Temperature: 1.250000 Total energy: -430.122606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.122606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.875598 (E_RNA) where: Base-Base interactions energy: -317.203 where: short stacking energy: -121.478 Base-Backbone interact. energy: 0.318 local terms energy: -121.218570 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -29.612 Dist. restrs. and SS energy: 7.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -506.860231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.860231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.097610 (E_RNA) where: Base-Base interactions energy: -377.873 where: short stacking energy: -133.866 Base-Backbone interact. energy: 0.240 local terms energy: -130.465277 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -388.553817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.553817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.602628 (E_RNA) where: Base-Base interactions energy: -296.354 where: short stacking energy: -109.961 Base-Backbone interact. energy: 0.789 local terms energy: -111.037672 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -27.339 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: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -609.221281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.221281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.712205 (E_RNA) where: Base-Base interactions energy: -442.836 where: short stacking energy: -171.684 Base-Backbone interact. energy: -0.123 local terms energy: -166.752966 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -605.776563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.776563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.169202 (E_RNA) where: Base-Base interactions energy: -438.274 where: short stacking energy: -167.205 Base-Backbone interact. energy: -0.211 local terms energy: -167.684333 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -600.107998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.107998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.646358 (E_RNA) where: Base-Base interactions energy: -438.697 where: short stacking energy: -167.280 Base-Backbone interact. energy: -0.041 local terms energy: -162.944647 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -572.788637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.788637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.833885 (E_RNA) where: Base-Base interactions energy: -426.058 where: short stacking energy: -160.318 Base-Backbone interact. energy: -0.295 local terms energy: -146.480645 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -536.469960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.469960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.336563 (E_RNA) where: Base-Base interactions energy: -405.632 where: short stacking energy: -142.719 Base-Backbone interact. energy: 0.361 local terms energy: -132.065838 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -535.262478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.262478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.590185 (E_RNA) where: Base-Base interactions energy: -395.584 where: short stacking energy: -140.647 Base-Backbone interact. energy: 0.847 local terms energy: -145.853160 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -41.194 Dist. restrs. and SS energy: 5.328 (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: 166 Temperature: 1.200000 Total energy: -519.188775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.188775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.554051 (E_RNA) where: Base-Base interactions energy: -389.230 where: short stacking energy: -142.014 Base-Backbone interact. energy: 1.730 local terms energy: -134.054041 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -39.945 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -437.268535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.268535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.530400 (E_RNA) where: Base-Base interactions energy: -317.275 where: short stacking energy: -110.843 Base-Backbone interact. energy: -0.897 local terms energy: -125.565922 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -24.706 Dist. restrs. and SS energy: 6.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -461.110637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.110637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.719872 (E_RNA) where: Base-Base interactions energy: -349.082 where: short stacking energy: -130.026 Base-Backbone interact. energy: -0.143 local terms energy: -116.494964 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -393.020443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.020443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.105713 (E_RNA) where: Base-Base interactions energy: -290.005 where: short stacking energy: -102.920 Base-Backbone interact. energy: 1.704 local terms energy: -114.805389 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -29.163 Dist. restrs. and SS energy: 10.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -608.610935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.610935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.783324 (E_RNA) where: Base-Base interactions energy: -440.224 where: short stacking energy: -169.809 Base-Backbone interact. energy: -0.003 local terms energy: -168.555750 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -591.382667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.382667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.712986 (E_RNA) where: Base-Base interactions energy: -433.212 where: short stacking energy: -165.299 Base-Backbone interact. energy: -0.001 local terms energy: -158.500005 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -588.409341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.409341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.613407 (E_RNA) where: Base-Base interactions energy: -430.744 where: short stacking energy: -167.827 Base-Backbone interact. energy: -0.013 local terms energy: -157.856228 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -542.693062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.693062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.252065 (E_RNA) where: Base-Base interactions energy: -388.569 where: short stacking energy: -147.481 Base-Backbone interact. energy: -1.021 local terms energy: -159.661879 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -43.890 Dist. restrs. and SS energy: 6.559 (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: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -566.490484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.490484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.130781 (E_RNA) where: Base-Base interactions energy: -412.268 where: short stacking energy: -161.745 Base-Backbone interact. energy: -0.001 local terms energy: -154.862141 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -533.078499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.078499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.237751 (E_RNA) where: Base-Base interactions energy: -393.361 where: short stacking energy: -140.633 Base-Backbone interact. energy: -1.838 local terms energy: -141.038672 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -498.505605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.505605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.932107 (E_RNA) where: Base-Base interactions energy: -376.641 where: short stacking energy: -139.916 Base-Backbone interact. energy: 0.049 local terms energy: -124.340321 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -481.119721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.119721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.928512 (E_RNA) where: Base-Base interactions energy: -352.651 where: short stacking energy: -125.581 Base-Backbone interact. energy: -0.083 local terms energy: -130.194795 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 1.809 (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: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -421.554572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.554572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.527182 (E_RNA) where: Base-Base interactions energy: -309.956 where: short stacking energy: -118.685 Base-Backbone interact. energy: 0.723 local terms energy: -119.293996 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -29.617 Dist. restrs. and SS energy: 6.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -411.935116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.935116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.102717 (E_RNA) where: Base-Base interactions energy: -308.895 where: short stacking energy: -115.415 Base-Backbone interact. energy: 0.206 local terms energy: -107.413170 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -11.102 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -28.955 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -608.740585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.740585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.215153 (E_RNA) where: Base-Base interactions energy: -434.340 where: short stacking energy: -167.069 Base-Backbone interact. energy: -0.000 local terms energy: -174.874885 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -607.776065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.776065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.963290 (E_RNA) where: Base-Base interactions energy: -442.350 where: short stacking energy: -172.942 Base-Backbone interact. energy: -0.044 local terms energy: -165.569847 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -595.072420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.072420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.127929 (E_RNA) where: Base-Base interactions energy: -434.727 where: short stacking energy: -164.873 Base-Backbone interact. energy: -0.000 local terms energy: -160.400867 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -543.147003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.147003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.297115 (E_RNA) where: Base-Base interactions energy: -408.281 where: short stacking energy: -150.088 Base-Backbone interact. energy: -1.324 local terms energy: -133.692300 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -561.169145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.169145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.388757 (E_RNA) where: Base-Base interactions energy: -417.547 where: short stacking energy: -159.867 Base-Backbone interact. energy: -0.581 local terms energy: -143.260293 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -45.358 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -518.657709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.657709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.036313 (E_RNA) where: Base-Base interactions energy: -380.064 where: short stacking energy: -143.449 Base-Backbone interact. energy: -0.472 local terms energy: -142.500225 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -42.839 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -493.310204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.310204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.349970 (E_RNA) where: Base-Base interactions energy: -357.156 where: short stacking energy: -128.833 Base-Backbone interact. energy: 0.931 local terms energy: -141.125642 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: 4.040 (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: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -501.880933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.880933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.104553 (E_RNA) where: Base-Base interactions energy: -365.564 where: short stacking energy: -132.269 Base-Backbone interact. energy: 0.683 local terms energy: -139.222855 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -39.966 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -418.819565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.819565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.084280 (E_RNA) where: Base-Base interactions energy: -307.969 where: short stacking energy: -116.575 Base-Backbone interact. energy: 1.734 local terms energy: -121.848778 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -31.350 Dist. restrs. and SS energy: 9.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -413.424319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.424319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.797612 (E_RNA) where: Base-Base interactions energy: -295.829 where: short stacking energy: -102.321 Base-Backbone interact. energy: 2.846 local terms energy: -130.814403 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -28.590 Dist. restrs. and SS energy: 10.373 (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: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -603.148933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.148933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.504649 (E_RNA) where: Base-Base interactions energy: -432.193 where: short stacking energy: -163.364 Base-Backbone interact. energy: -0.001 local terms energy: -171.310582 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -599.320839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.320839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.398309 (E_RNA) where: Base-Base interactions energy: -441.112 where: short stacking energy: -173.785 Base-Backbone interact. energy: -0.001 local terms energy: -159.389877 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -586.854649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.854649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.152794 (E_RNA) where: Base-Base interactions energy: -430.411 where: short stacking energy: -161.744 Base-Backbone interact. energy: -0.003 local terms energy: -156.753538 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -570.093335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.093335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.558986 (E_RNA) where: Base-Base interactions energy: -424.999 where: short stacking energy: -161.638 Base-Backbone interact. energy: -0.014 local terms energy: -145.545526 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -536.845881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.845881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.996781 (E_RNA) where: Base-Base interactions energy: -398.418 where: short stacking energy: -146.015 Base-Backbone interact. energy: 3.664 local terms energy: -143.243065 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -523.455121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.455121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.355220 (E_RNA) where: Base-Base interactions energy: -390.272 where: short stacking energy: -145.420 Base-Backbone interact. energy: 0.350 local terms energy: -134.433202 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -500.377348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.377348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.289399 (E_RNA) where: Base-Base interactions energy: -366.040 where: short stacking energy: -130.509 Base-Backbone interact. energy: 0.173 local terms energy: -136.422558 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -500.727278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.727278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.496131 (E_RNA) where: Base-Base interactions energy: -370.283 where: short stacking energy: -129.016 Base-Backbone interact. energy: 1.872 local terms energy: -133.085888 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -428.988753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.988753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.054860 (E_RNA) where: Base-Base interactions energy: -321.820 where: short stacking energy: -106.379 Base-Backbone interact. energy: -0.457 local terms energy: -115.778426 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -28.739 Dist. restrs. and SS energy: 9.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -427.874924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.874924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.685652 (E_RNA) where: Base-Base interactions energy: -315.249 where: short stacking energy: -117.229 Base-Backbone interact. energy: -1.238 local terms energy: -119.198063 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -37.934 Dist. restrs. and SS energy: 7.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -596.355215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.355215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.579850 (E_RNA) where: Base-Base interactions energy: -432.010 where: short stacking energy: -168.122 Base-Backbone interact. energy: -0.135 local terms energy: -164.435105 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -601.144178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.144178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.398751 (E_RNA) where: Base-Base interactions energy: -438.922 where: short stacking energy: -168.434 Base-Backbone interact. energy: -0.289 local terms energy: -162.246829 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -581.222696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.222696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.829289 (E_RNA) where: Base-Base interactions energy: -426.520 where: short stacking energy: -163.835 Base-Backbone interact. energy: -0.002 local terms energy: -155.547801 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -584.163165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.163165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.261539 (E_RNA) where: Base-Base interactions energy: -424.389 where: short stacking energy: -163.556 Base-Backbone interact. energy: -0.002 local terms energy: -160.231037 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -535.010084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.010084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.489333 (E_RNA) where: Base-Base interactions energy: -398.591 where: short stacking energy: -141.517 Base-Backbone interact. energy: 1.127 local terms energy: -138.024947 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -530.159652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.159652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.316199 (E_RNA) where: Base-Base interactions energy: -394.674 where: short stacking energy: -140.759 Base-Backbone interact. energy: 0.700 local terms energy: -137.341742 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -517.760175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.760175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.708909 (E_RNA) where: Base-Base interactions energy: -390.286 where: short stacking energy: -144.505 Base-Backbone interact. energy: 0.119 local terms energy: -129.541673 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -39.374 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -505.109812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.109812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.655791 (E_RNA) where: Base-Base interactions energy: -369.753 where: short stacking energy: -139.051 Base-Backbone interact. energy: -0.242 local terms energy: -138.660804 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -411.678249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.678249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.062767 (E_RNA) where: Base-Base interactions energy: -312.739 where: short stacking energy: -109.488 Base-Backbone interact. energy: -0.451 local terms energy: -108.913277 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -25.620 Dist. restrs. and SS energy: 10.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -440.499197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.499197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.724665 (E_RNA) where: Base-Base interactions energy: -323.544 where: short stacking energy: -114.106 Base-Backbone interact. energy: 0.008 local terms energy: -121.188781 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -30.274 Dist. restrs. and SS energy: 4.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -593.626652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.626652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.909781 (E_RNA) where: Base-Base interactions energy: -430.184 where: short stacking energy: -168.039 Base-Backbone interact. energy: -0.380 local terms energy: -163.345573 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -581.559570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.559570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.800695 (E_RNA) where: Base-Base interactions energy: -428.923 where: short stacking energy: -163.308 Base-Backbone interact. energy: -0.001 local terms energy: -152.876276 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -594.249015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.249015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.604383 (E_RNA) where: Base-Base interactions energy: -434.861 where: short stacking energy: -166.884 Base-Backbone interact. energy: -0.280 local terms energy: -161.976682 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.514 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -585.026981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.026981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.494758 (E_RNA) where: Base-Base interactions energy: -426.840 where: short stacking energy: -172.280 Base-Backbone interact. energy: -0.011 local terms energy: -158.644309 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -538.199389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.199389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.698150 (E_RNA) where: Base-Base interactions energy: -392.342 where: short stacking energy: -146.961 Base-Backbone interact. energy: 0.353 local terms energy: -146.709328 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -529.641746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.641746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.922971 (E_RNA) where: Base-Base interactions energy: -393.411 where: short stacking energy: -149.511 Base-Backbone interact. energy: -0.875 local terms energy: -140.636154 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -38.718 Dist. restrs. and SS energy: 5.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -523.872367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.872367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.557966 (E_RNA) where: Base-Base interactions energy: -390.465 where: short stacking energy: -141.966 Base-Backbone interact. energy: 2.712 local terms energy: -136.805414 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -40.447 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -500.171006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.171006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.261663 (E_RNA) where: Base-Base interactions energy: -371.451 where: short stacking energy: -134.077 Base-Backbone interact. energy: 0.009 local terms energy: -129.819508 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -394.660303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.660303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.171584 (E_RNA) where: Base-Base interactions energy: -294.151 where: short stacking energy: -114.145 Base-Backbone interact. energy: -0.220 local terms energy: -109.800836 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -27.870 Dist. restrs. and SS energy: 9.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -449.072997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.072997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.365936 (E_RNA) where: Base-Base interactions energy: -330.501 where: short stacking energy: -126.522 Base-Backbone interact. energy: -0.020 local terms energy: -124.844546 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 6.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -586.997106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.997106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.391597 (E_RNA) where: Base-Base interactions energy: -426.679 where: short stacking energy: -160.933 Base-Backbone interact. energy: -0.002 local terms energy: -161.273793 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -45.413 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -592.421137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.421137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.136141 (E_RNA) where: Base-Base interactions energy: -432.207 where: short stacking energy: -165.114 Base-Backbone interact. energy: -0.009 local terms energy: -160.919691 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -52.438 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -590.071533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.071533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.383810 (E_RNA) where: Base-Base interactions energy: -419.068 where: short stacking energy: -162.361 Base-Backbone interact. energy: -0.855 local terms energy: -170.460783 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -584.260121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.260121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.073194 (E_RNA) where: Base-Base interactions energy: -426.786 where: short stacking energy: -161.118 Base-Backbone interact. energy: -0.002 local terms energy: -159.344071 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -521.357212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.357212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.132950 (E_RNA) where: Base-Base interactions energy: -403.303 where: short stacking energy: -156.048 Base-Backbone interact. energy: 0.106 local terms energy: -120.939549 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -41.487 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -522.051481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.051481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.447784 (E_RNA) where: Base-Base interactions energy: -395.031 where: short stacking energy: -142.613 Base-Backbone interact. energy: -0.905 local terms energy: -127.511824 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -521.272960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.272960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.304037 (E_RNA) where: Base-Base interactions energy: -386.507 where: short stacking energy: -133.759 Base-Backbone interact. energy: 0.001 local terms energy: -139.797790 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: 5.031 (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: 172 Temperature: 1.250000 Total energy: -515.596088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.596088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.223766 (E_RNA) where: Base-Base interactions energy: -382.817 where: short stacking energy: -138.489 Base-Backbone interact. energy: 2.188 local terms energy: -135.595510 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -39.239 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -474.252367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.252367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.228291 (E_RNA) where: Base-Base interactions energy: -351.677 where: short stacking energy: -127.975 Base-Backbone interact. energy: 0.466 local terms energy: -127.834225 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -35.371 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.817 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -385.745284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.745284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.365326 (E_RNA) where: Base-Base interactions energy: -293.307 where: short stacking energy: -101.060 Base-Backbone interact. energy: 1.179 local terms energy: -102.237230 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -22.787 Dist. restrs. and SS energy: 8.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -584.977270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.977270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.447699 (E_RNA) where: Base-Base interactions energy: -428.829 where: short stacking energy: -159.542 Base-Backbone interact. energy: -0.006 local terms energy: -156.613383 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -601.379424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.379424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.440956 (E_RNA) where: Base-Base interactions energy: -441.366 where: short stacking energy: -174.182 Base-Backbone interact. energy: -0.157 local terms energy: -161.450960 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -586.424391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.424391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.503405 (E_RNA) where: Base-Base interactions energy: -430.104 where: short stacking energy: -161.169 Base-Backbone interact. energy: -0.016 local terms energy: -156.383296 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -52.586 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -579.771372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.771372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.318534 (E_RNA) where: Base-Base interactions energy: -426.515 where: short stacking energy: -165.162 Base-Backbone interact. energy: -0.173 local terms energy: -153.630290 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -527.116537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.116537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.517022 (E_RNA) where: Base-Base interactions energy: -399.640 where: short stacking energy: -142.452 Base-Backbone interact. energy: -0.207 local terms energy: -130.339235 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -38.900 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.669 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -525.963103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.963103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.558428 (E_RNA) where: Base-Base interactions energy: -386.547 where: short stacking energy: -135.233 Base-Backbone interact. energy: 2.845 local terms energy: -142.856960 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -40.699 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -517.608986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.608986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.692917 (E_RNA) where: Base-Base interactions energy: -384.670 where: short stacking energy: -137.014 Base-Backbone interact. energy: -0.473 local terms energy: -133.549907 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -42.382 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -492.928646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.928646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.531750 (E_RNA) where: Base-Base interactions energy: -372.805 where: short stacking energy: -140.611 Base-Backbone interact. energy: 0.056 local terms energy: -121.782182 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -453.324253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.324253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.307714 (E_RNA) where: Base-Base interactions energy: -338.490 where: short stacking energy: -124.540 Base-Backbone interact. energy: -0.518 local terms energy: -117.400329 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -397.965710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.965710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.301217 (E_RNA) where: Base-Base interactions energy: -295.716 where: short stacking energy: -107.338 Base-Backbone interact. energy: 0.171 local terms energy: -108.756394 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -24.235 Dist. restrs. and SS energy: 6.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -597.573988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.573988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.638507 (E_RNA) where: Base-Base interactions energy: -436.578 where: short stacking energy: -168.450 Base-Backbone interact. energy: -0.005 local terms energy: -161.552489 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -588.324302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.324302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.713274 (E_RNA) where: Base-Base interactions energy: -431.053 where: short stacking energy: -161.961 Base-Backbone interact. energy: -0.008 local terms energy: -157.652445 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -582.016446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.016446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.298312 (E_RNA) where: Base-Base interactions energy: -429.017 where: short stacking energy: -160.214 Base-Backbone interact. energy: -0.002 local terms energy: -153.279245 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -593.721462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.721462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.954730 (E_RNA) where: Base-Base interactions energy: -430.106 where: short stacking energy: -167.939 Base-Backbone interact. energy: -0.002 local terms energy: -163.847200 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -535.459066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.459066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.579649 (E_RNA) where: Base-Base interactions energy: -400.037 where: short stacking energy: -146.690 Base-Backbone interact. energy: 3.373 local terms energy: -139.915341 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -43.907 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -519.436746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.436746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.960282 (E_RNA) where: Base-Base interactions energy: -376.592 where: short stacking energy: -136.758 Base-Backbone interact. energy: -0.604 local terms energy: -144.763447 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -523.375851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.375851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.598002 (E_RNA) where: Base-Base interactions energy: -374.755 where: short stacking energy: -134.670 Base-Backbone interact. energy: -1.010 local terms energy: -148.832940 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -495.383697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.383697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.077665 (E_RNA) where: Base-Base interactions energy: -370.496 where: short stacking energy: -129.976 Base-Backbone interact. energy: -0.187 local terms energy: -126.393956 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -421.316456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.316456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.135051 (E_RNA) where: Base-Base interactions energy: -311.153 where: short stacking energy: -122.255 Base-Backbone interact. energy: 4.328 local terms energy: -122.309332 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -31.243 Dist. restrs. and SS energy: 7.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -440.714940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.714940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.594152 (E_RNA) where: Base-Base interactions energy: -325.955 where: short stacking energy: -113.595 Base-Backbone interact. energy: 2.038 local terms energy: -122.677033 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -30.263 Dist. restrs. and SS energy: 5.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -600.346344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.346344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.071029 (E_RNA) where: Base-Base interactions energy: -431.784 where: short stacking energy: -166.549 Base-Backbone interact. energy: -0.006 local terms energy: -169.582207 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -589.172999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.172999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.390953 (E_RNA) where: Base-Base interactions energy: -422.919 where: short stacking energy: -163.795 Base-Backbone interact. energy: -0.162 local terms energy: -166.309505 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -573.213174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.213174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.784940 (E_RNA) where: Base-Base interactions energy: -418.236 where: short stacking energy: -157.129 Base-Backbone interact. energy: -0.001 local terms energy: -156.369104 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -582.962913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.962913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.167885 (E_RNA) where: Base-Base interactions energy: -426.153 where: short stacking energy: -160.475 Base-Backbone interact. energy: -0.003 local terms energy: -157.011447 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -539.116405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.116405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.765557 (E_RNA) where: Base-Base interactions energy: -397.488 where: short stacking energy: -147.178 Base-Backbone interact. energy: -0.169 local terms energy: -142.917065 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -515.379155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.379155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.280770 (E_RNA) where: Base-Base interactions energy: -381.800 where: short stacking energy: -127.439 Base-Backbone interact. energy: 1.123 local terms energy: -136.604549 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -509.483421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.483421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.438620 (E_RNA) where: Base-Base interactions energy: -371.069 where: short stacking energy: -142.056 Base-Backbone interact. energy: 2.737 local terms energy: -143.106525 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -506.843166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.843166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.650976 (E_RNA) where: Base-Base interactions energy: -370.042 where: short stacking energy: -132.348 Base-Backbone interact. energy: -0.651 local terms energy: -137.957770 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -429.171591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.171591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.053816 (E_RNA) where: Base-Base interactions energy: -317.026 where: short stacking energy: -106.328 Base-Backbone interact. energy: -1.387 local terms energy: -116.641020 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -25.903 Dist. restrs. and SS energy: 5.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -437.448944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.448944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.419474 (E_RNA) where: Base-Base interactions energy: -324.567 where: short stacking energy: -114.048 Base-Backbone interact. energy: 0.535 local terms energy: -116.387255 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -605.279358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.279358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.504974 (E_RNA) where: Base-Base interactions energy: -442.270 where: short stacking energy: -167.909 Base-Backbone interact. energy: -0.001 local terms energy: -163.488446 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -604.528148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.528148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.709995 (E_RNA) where: Base-Base interactions energy: -437.007 where: short stacking energy: -164.417 Base-Backbone interact. energy: -0.005 local terms energy: -167.698166 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -52.155 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -587.268253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.268253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.735389 (E_RNA) where: Base-Base interactions energy: -429.980 where: short stacking energy: -165.686 Base-Backbone interact. energy: -0.001 local terms energy: -157.754896 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -584.205344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.205344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.389242 (E_RNA) where: Base-Base interactions energy: -425.124 where: short stacking energy: -163.061 Base-Backbone interact. energy: -0.217 local terms energy: -159.047893 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -526.693579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.693579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.773213 (E_RNA) where: Base-Base interactions energy: -391.365 where: short stacking energy: -142.998 Base-Backbone interact. energy: 1.778 local terms energy: -141.185400 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 4.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -531.671227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.671227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.909723 (E_RNA) where: Base-Base interactions energy: -384.685 where: short stacking energy: -140.082 Base-Backbone interact. energy: -1.961 local terms energy: -150.365513 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -38.038 Dist. restrs. and SS energy: 5.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -520.096497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.096497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.688833 (E_RNA) where: Base-Base interactions energy: -395.897 where: short stacking energy: -140.945 Base-Backbone interact. energy: 1.724 local terms energy: -126.515737 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -491.709399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.709399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.458240 (E_RNA) where: Base-Base interactions energy: -384.219 where: short stacking energy: -138.263 Base-Backbone interact. energy: -0.558 local terms energy: -108.681710 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -32.560 Dist. restrs. and SS energy: 1.749 (S_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: 176 Temperature: 1.300000 Total energy: -474.701902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.701902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.449949 (E_RNA) where: Base-Base interactions energy: -357.241 where: short stacking energy: -125.147 Base-Backbone interact. energy: -0.046 local terms energy: -119.163353 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -395.554988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.554988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.893762 (E_RNA) where: Base-Base interactions energy: -295.309 where: short stacking energy: -109.151 Base-Backbone interact. energy: -0.081 local terms energy: -111.374013 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -30.602 Dist. restrs. and SS energy: 10.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -597.993172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.993172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.424522 (E_RNA) where: Base-Base interactions energy: -439.991 where: short stacking energy: -166.029 Base-Backbone interact. energy: -0.001 local terms energy: -158.432684 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -596.095106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.095106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.312861 (E_RNA) where: Base-Base interactions energy: -441.281 where: short stacking energy: -166.505 Base-Backbone interact. energy: -0.002 local terms energy: -155.030514 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -579.397652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.397652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.569725 (E_RNA) where: Base-Base interactions energy: -428.746 where: short stacking energy: -162.543 Base-Backbone interact. energy: -0.021 local terms energy: -150.802332 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -580.446524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.446524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.734987 (E_RNA) where: Base-Base interactions energy: -434.043 where: short stacking energy: -167.327 Base-Backbone interact. energy: -0.239 local terms energy: -146.453160 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -533.135872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.135872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.258296 (E_RNA) where: Base-Base interactions energy: -389.687 where: short stacking energy: -131.932 Base-Backbone interact. energy: -0.551 local terms energy: -147.019574 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -36.622 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -531.273224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.273224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.994991 (E_RNA) where: Base-Base interactions energy: -390.426 where: short stacking energy: -141.644 Base-Backbone interact. energy: 1.176 local terms energy: -143.744449 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -513.653927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.653927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.179204 (E_RNA) where: Base-Base interactions energy: -376.867 where: short stacking energy: -134.835 Base-Backbone interact. energy: -0.946 local terms energy: -136.539145 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -475.880796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.880796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.138487 (E_RNA) where: Base-Base interactions energy: -349.368 where: short stacking energy: -122.144 Base-Backbone interact. energy: -0.418 local terms energy: -132.309398 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -35.696 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.957 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -479.220951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.220951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.478252 (E_RNA) where: Base-Base interactions energy: -368.984 where: short stacking energy: -142.784 Base-Backbone interact. energy: 1.860 local terms energy: -117.354219 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 5.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -414.980073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.980073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.910406 (E_RNA) where: Base-Base interactions energy: -309.866 where: short stacking energy: -109.187 Base-Backbone interact. energy: 2.301 local terms energy: -113.304971 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -28.530 Dist. restrs. and SS energy: 4.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -601.215832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.215832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.471112 (E_RNA) where: Base-Base interactions energy: -433.861 where: short stacking energy: -169.200 Base-Backbone interact. energy: -0.012 local terms energy: -167.597816 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -587.662029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.662029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.237326 (E_RNA) where: Base-Base interactions energy: -429.279 where: short stacking energy: -166.976 Base-Backbone interact. energy: -0.002 local terms energy: -158.956666 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -578.364194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.364194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.556208 (E_RNA) where: Base-Base interactions energy: -424.070 where: short stacking energy: -166.196 Base-Backbone interact. energy: -0.001 local terms energy: -154.485158 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -580.337307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.337307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.891570 (E_RNA) where: Base-Base interactions energy: -426.140 where: short stacking energy: -167.534 Base-Backbone interact. energy: -0.005 local terms energy: -154.835775 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -528.527685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.527685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.412628 (E_RNA) where: Base-Base interactions energy: -394.955 where: short stacking energy: -144.536 Base-Backbone interact. energy: -0.088 local terms energy: -137.369574 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -38.009 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -527.525623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.525623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.835317 (E_RNA) where: Base-Base interactions energy: -400.331 where: short stacking energy: -142.316 Base-Backbone interact. energy: -0.214 local terms energy: -127.290442 where: bonds (distance) C4'-P energy: -13.541 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -477.541292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.541292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.582484 (E_RNA) where: Base-Base interactions energy: -343.712 where: short stacking energy: -131.160 Base-Backbone interact. energy: -1.764 local terms energy: -137.203006 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.097 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -508.997791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.997791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.031167 (E_RNA) where: Base-Base interactions energy: -382.016 where: short stacking energy: -142.190 Base-Backbone interact. energy: 0.479 local terms energy: -131.023683 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -494.414502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.414502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.551631 (E_RNA) where: Base-Base interactions energy: -363.025 where: short stacking energy: -133.095 Base-Backbone interact. energy: -0.820 local terms energy: -132.707284 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -381.344706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.344706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.797366 (E_RNA) where: Base-Base interactions energy: -277.676 where: short stacking energy: -98.873 Base-Backbone interact. energy: 1.032 local terms energy: -112.153224 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -26.897 Dist. restrs. and SS energy: 7.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -606.210502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.210502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.435637 (E_RNA) where: Base-Base interactions energy: -432.075 where: short stacking energy: -163.494 Base-Backbone interact. energy: -0.003 local terms energy: -174.356835 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -52.688 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -589.456693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.456693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.725654 (E_RNA) where: Base-Base interactions energy: -430.000 where: short stacking energy: -164.139 Base-Backbone interact. energy: -0.007 local terms energy: -159.718728 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -588.083704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.083704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.316965 (E_RNA) where: Base-Base interactions energy: -426.842 where: short stacking energy: -170.223 Base-Backbone interact. energy: 0.713 local terms energy: -162.187259 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -52.135 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -580.984390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.984390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.256834 (E_RNA) where: Base-Base interactions energy: -422.868 where: short stacking energy: -161.681 Base-Backbone interact. energy: -0.091 local terms energy: -160.037625 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -525.722781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.722781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.211551 (E_RNA) where: Base-Base interactions energy: -379.686 where: short stacking energy: -142.914 Base-Backbone interact. energy: -1.580 local terms energy: -147.945560 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -524.168646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.168646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.502050 (E_RNA) where: Base-Base interactions energy: -387.975 where: short stacking energy: -133.567 Base-Backbone interact. energy: 0.104 local terms energy: -137.631609 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -478.179693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.179693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.099140 (E_RNA) where: Base-Base interactions energy: -360.854 where: short stacking energy: -135.627 Base-Backbone interact. energy: 0.376 local terms energy: -120.621239 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -36.247 Dist. restrs. and SS energy: 2.919 (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: 179 Temperature: 1.250000 Total energy: -511.151064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.151064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.713803 (E_RNA) where: Base-Base interactions energy: -389.191 where: short stacking energy: -143.133 Base-Backbone interact. energy: 3.669 local terms energy: -126.191252 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -489.839890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.839890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.126465 (E_RNA) where: Base-Base interactions energy: -361.809 where: short stacking energy: -122.255 Base-Backbone interact. energy: 4.191 local terms energy: -136.891043 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -36.138 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -403.289925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.289925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.768728 (E_RNA) where: Base-Base interactions energy: -295.645 where: short stacking energy: -91.009 Base-Backbone interact. energy: 0.191 local terms energy: -113.001401 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -25.050 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.687 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -610.441881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.441881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.531082 (E_RNA) where: Base-Base interactions energy: -441.564 where: short stacking energy: -171.249 Base-Backbone interact. energy: -0.001 local terms energy: -168.966631 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -586.417322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.417322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.724635 (E_RNA) where: Base-Base interactions energy: -423.940 where: short stacking energy: -162.365 Base-Backbone interact. energy: -0.002 local terms energy: -162.782655 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -584.266396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.266396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.691883 (E_RNA) where: Base-Base interactions energy: -433.287 where: short stacking energy: -166.151 Base-Backbone interact. energy: -0.167 local terms energy: -152.225185 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -575.139539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.139539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.426296 (E_RNA) where: Base-Base interactions energy: -423.371 where: short stacking energy: -158.919 Base-Backbone interact. energy: -0.260 local terms energy: -151.794776 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -529.041650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.041650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.467540 (E_RNA) where: Base-Base interactions energy: -382.739 where: short stacking energy: -140.460 Base-Backbone interact. energy: -0.218 local terms energy: -147.511033 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: 1.426 (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: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -519.548847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.548847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.832378 (E_RNA) where: Base-Base interactions energy: -384.220 where: short stacking energy: -139.749 Base-Backbone interact. energy: 2.496 local terms energy: -142.108849 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 4.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -503.059940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.059940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.448123 (E_RNA) where: Base-Base interactions energy: -378.910 where: short stacking energy: -138.626 Base-Backbone interact. energy: -0.983 local terms energy: -125.555262 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -34.504 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -461.893158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.893158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.096628 (E_RNA) where: Base-Base interactions energy: -339.427 where: short stacking energy: -131.644 Base-Backbone interact. energy: -0.736 local terms energy: -125.935485 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -498.932126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.932126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.148398 (E_RNA) where: Base-Base interactions energy: -364.840 where: short stacking energy: -132.580 Base-Backbone interact. energy: 0.626 local terms energy: -138.973715 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -403.636786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.636786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.265374 (E_RNA) where: Base-Base interactions energy: -302.170 where: short stacking energy: -114.442 Base-Backbone interact. energy: 0.951 local terms energy: -109.190167 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -28.021 Dist. restrs. and SS energy: 6.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -608.541412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.541412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.761171 (E_RNA) where: Base-Base interactions energy: -441.645 where: short stacking energy: -167.815 Base-Backbone interact. energy: -0.001 local terms energy: -167.115790 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -606.814407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.814407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.097404 (E_RNA) where: Base-Base interactions energy: -449.969 where: short stacking energy: -174.835 Base-Backbone interact. energy: -0.124 local terms energy: -157.005220 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -576.196346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.196346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.464765 (E_RNA) where: Base-Base interactions energy: -418.490 where: short stacking energy: -161.864 Base-Backbone interact. energy: -0.019 local terms energy: -159.403630 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -587.405409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.405409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.888559 (E_RNA) where: Base-Base interactions energy: -428.489 where: short stacking energy: -166.778 Base-Backbone interact. energy: -0.001 local terms energy: -159.398472 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -549.363545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.363545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.233359 (E_RNA) where: Base-Base interactions energy: -397.303 where: short stacking energy: -150.584 Base-Backbone interact. energy: -0.341 local terms energy: -152.589429 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -517.487769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.487769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.038866 (E_RNA) where: Base-Base interactions energy: -381.118 where: short stacking energy: -138.770 Base-Backbone interact. energy: -0.200 local terms energy: -136.721064 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -516.937663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.937663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.561000 (E_RNA) where: Base-Base interactions energy: -388.181 where: short stacking energy: -144.993 Base-Backbone interact. energy: -0.866 local terms energy: -128.514609 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -38.319 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -502.040930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.040930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.846276 (E_RNA) where: Base-Base interactions energy: -377.628 where: short stacking energy: -138.836 Base-Backbone interact. energy: 0.315 local terms energy: -127.860265 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -468.712522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.712522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.242432 (E_RNA) where: Base-Base interactions energy: -342.303 where: short stacking energy: -114.980 Base-Backbone interact. energy: 2.159 local terms energy: -137.097747 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: 8.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -416.835207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.835207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.239589 (E_RNA) where: Base-Base interactions energy: -311.058 where: short stacking energy: -112.248 Base-Backbone interact. energy: -0.658 local terms energy: -111.523667 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -31.630 Dist. restrs. and SS energy: 6.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -606.957175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.957175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.449869 (E_RNA) where: Base-Base interactions energy: -433.859 where: short stacking energy: -166.894 Base-Backbone interact. energy: -0.005 local terms energy: -173.586223 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -53.115 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -587.111112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.111112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.307187 (E_RNA) where: Base-Base interactions energy: -432.235 where: short stacking energy: -163.350 Base-Backbone interact. energy: -0.001 local terms energy: -155.071547 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -46.310 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -574.764056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.764056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.204485 (E_RNA) where: Base-Base interactions energy: -418.277 where: short stacking energy: -162.400 Base-Backbone interact. energy: -0.001 local terms energy: -156.926633 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -570.776802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.776802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.028744 (E_RNA) where: Base-Base interactions energy: -423.010 where: short stacking energy: -161.096 Base-Backbone interact. energy: -0.474 local terms energy: -147.544784 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -539.129112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.129112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.689253 (E_RNA) where: Base-Base interactions energy: -395.515 where: short stacking energy: -147.515 Base-Backbone interact. energy: -0.016 local terms energy: -144.158259 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -522.417025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.417025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.816790 (E_RNA) where: Base-Base interactions energy: -386.478 where: short stacking energy: -143.911 Base-Backbone interact. energy: -0.957 local terms energy: -136.381584 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -39.508 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -506.127947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.127947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.579845 (E_RNA) where: Base-Base interactions energy: -368.973 where: short stacking energy: -134.997 Base-Backbone interact. energy: 2.018 local terms energy: -141.624237 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -44.027 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -504.934652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.934652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.529944 (E_RNA) where: Base-Base interactions energy: -379.449 where: short stacking energy: -144.913 Base-Backbone interact. energy: 8.399 local terms energy: -134.480057 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -464.832586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.832586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.891136 (E_RNA) where: Base-Base interactions energy: -337.936 where: short stacking energy: -124.011 Base-Backbone interact. energy: -0.217 local terms energy: -130.737392 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -389.396769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.396769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.988036 (E_RNA) where: Base-Base interactions energy: -290.714 where: short stacking energy: -111.084 Base-Backbone interact. energy: 0.073 local terms energy: -113.346876 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -32.161 Dist. restrs. and SS energy: 14.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -603.800680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.800680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.951610 (E_RNA) where: Base-Base interactions energy: -439.641 where: short stacking energy: -168.468 Base-Backbone interact. energy: -0.001 local terms energy: -164.309868 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -581.256481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.256481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.748960 (E_RNA) where: Base-Base interactions energy: -428.109 where: short stacking energy: -163.748 Base-Backbone interact. energy: -0.038 local terms energy: -153.601253 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -587.645874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.645874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.982747 (E_RNA) where: Base-Base interactions energy: -426.337 where: short stacking energy: -164.701 Base-Backbone interact. energy: -0.002 local terms energy: -161.644150 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -582.623912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.623912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.865140 (E_RNA) where: Base-Base interactions energy: -431.436 where: short stacking energy: -164.005 Base-Backbone interact. energy: -0.006 local terms energy: -152.523859 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -539.919809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.919809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.661820 (E_RNA) where: Base-Base interactions energy: -401.534 where: short stacking energy: -144.770 Base-Backbone interact. energy: 0.482 local terms energy: -139.610074 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -41.984 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -526.540941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.540941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.741018 (E_RNA) where: Base-Base interactions energy: -389.775 where: short stacking energy: -146.261 Base-Backbone interact. energy: 0.030 local terms energy: -138.995663 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -522.546152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.546152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.343295 (E_RNA) where: Base-Base interactions energy: -390.429 where: short stacking energy: -142.946 Base-Backbone interact. energy: 0.136 local terms energy: -133.215758 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -34.600 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -492.250959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.250959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.941276 (E_RNA) where: Base-Base interactions energy: -369.418 where: short stacking energy: -133.212 Base-Backbone interact. energy: 1.231 local terms energy: -125.753936 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -33.162 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -472.684814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.684814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.379449 (E_RNA) where: Base-Base interactions energy: -344.362 where: short stacking energy: -126.557 Base-Backbone interact. energy: 0.623 local terms energy: -133.640627 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 4.695 (S_DIST_RNA) chem. 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: -407.843157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.843157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.294370 (E_RNA) where: Base-Base interactions energy: -306.270 where: short stacking energy: -105.100 Base-Backbone interact. energy: 5.307 local terms energy: -114.331434 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -26.115 Dist. restrs. and SS energy: 7.451 (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: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -596.440445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.440445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.461073 (E_RNA) where: Base-Base interactions energy: -444.726 where: short stacking energy: -171.291 Base-Backbone interact. energy: -0.253 local terms energy: -151.481516 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -593.621793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.621793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.968526 (E_RNA) where: Base-Base interactions energy: -432.300 where: short stacking energy: -166.410 Base-Backbone interact. energy: -0.002 local terms energy: -161.665777 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -587.130670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.130670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.352025 (E_RNA) where: Base-Base interactions energy: -432.274 where: short stacking energy: -164.376 Base-Backbone interact. energy: -0.001 local terms energy: -155.076493 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -52.975 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -569.326040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.326040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.640249 (E_RNA) where: Base-Base interactions energy: -421.240 where: short stacking energy: -156.894 Base-Backbone interact. energy: -0.003 local terms energy: -148.397414 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -536.825032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.825032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.222234 (E_RNA) where: Base-Base interactions energy: -391.682 where: short stacking energy: -142.747 Base-Backbone interact. energy: -0.451 local terms energy: -147.089234 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -516.127236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.127236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.863282 (E_RNA) where: Base-Base interactions energy: -382.999 where: short stacking energy: -140.287 Base-Backbone interact. energy: 0.129 local terms energy: -133.993300 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -495.581590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.581590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.035585 (E_RNA) where: Base-Base interactions energy: -378.081 where: short stacking energy: -134.663 Base-Backbone interact. energy: -0.325 local terms energy: -119.629680 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -36.166 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -508.745654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.745654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.163998 (E_RNA) where: Base-Base interactions energy: -385.611 where: short stacking energy: -144.056 Base-Backbone interact. energy: 2.570 local terms energy: -127.652166 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -13.537 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -485.653813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.653813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.215388 (E_RNA) where: Base-Base interactions energy: -364.058 where: short stacking energy: -137.657 Base-Backbone interact. energy: 0.507 local terms energy: -123.664634 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -38.259 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -396.005987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.005987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.130575 (E_RNA) where: Base-Base interactions energy: -291.799 where: short stacking energy: -100.205 Base-Backbone interact. energy: 1.016 local terms energy: -112.347506 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -24.565 Dist. restrs. and SS energy: 7.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -595.274457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.274457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.377554 (E_RNA) where: Base-Base interactions energy: -436.404 where: short stacking energy: -162.813 Base-Backbone interact. energy: -0.035 local terms energy: -158.938205 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -603.373610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.373610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.695238 (E_RNA) where: Base-Base interactions energy: -432.507 where: short stacking energy: -162.678 Base-Backbone interact. energy: -0.587 local terms energy: -170.896110 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -586.086812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.086812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.397139 (E_RNA) where: Base-Base interactions energy: -422.140 where: short stacking energy: -166.702 Base-Backbone interact. energy: -0.650 local terms energy: -163.606468 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -577.266827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.266827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.364180 (E_RNA) where: Base-Base interactions energy: -429.187 where: short stacking energy: -163.307 Base-Backbone interact. energy: -0.002 local terms energy: -148.175209 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -521.761319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.761319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.437772 (E_RNA) where: Base-Base interactions energy: -381.417 where: short stacking energy: -137.831 Base-Backbone interact. energy: 1.297 local terms energy: -145.317557 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -522.168893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.168893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.976343 (E_RNA) where: Base-Base interactions energy: -387.105 where: short stacking energy: -141.852 Base-Backbone interact. energy: 1.339 local terms energy: -137.209778 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -36.802 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -500.727105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.727105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.178434 (E_RNA) where: Base-Base interactions energy: -366.743 where: short stacking energy: -133.763 Base-Backbone interact. energy: -0.731 local terms energy: -136.704351 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -494.613821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.613821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.812102 (E_RNA) where: Base-Base interactions energy: -371.715 where: short stacking energy: -136.283 Base-Backbone interact. energy: -0.702 local terms energy: -128.791957 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 5.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -480.067943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.067943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.063834 (E_RNA) where: Base-Base interactions energy: -365.993 where: short stacking energy: -130.186 Base-Backbone interact. energy: -1.283 local terms energy: -115.787508 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -36.267 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -392.474159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.474159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.854337 (E_RNA) where: Base-Base interactions energy: -295.455 where: short stacking energy: -108.675 Base-Backbone interact. energy: 4.130 local terms energy: -113.597470 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -29.280 Dist. restrs. and SS energy: 12.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -608.705805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.705805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.893740 (E_RNA) where: Base-Base interactions energy: -441.783 where: short stacking energy: -167.416 Base-Backbone interact. energy: -0.240 local terms energy: -166.870328 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -596.329067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.329067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.427324 (E_RNA) where: Base-Base interactions energy: -440.773 where: short stacking energy: -168.113 Base-Backbone interact. energy: -0.001 local terms energy: -155.653503 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -588.602487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.602487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.323730 (E_RNA) where: Base-Base interactions energy: -439.999 where: short stacking energy: -165.795 Base-Backbone interact. energy: -0.295 local terms energy: -149.029678 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -575.708977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.708977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.815625 (E_RNA) where: Base-Base interactions energy: -425.276 where: short stacking energy: -160.596 Base-Backbone interact. energy: -0.024 local terms energy: -150.515980 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -525.677303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.677303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.348964 (E_RNA) where: Base-Base interactions energy: -388.542 where: short stacking energy: -143.696 Base-Backbone interact. energy: -0.095 local terms energy: -137.711879 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -520.260018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.260018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.744311 (E_RNA) where: Base-Base interactions energy: -388.852 where: short stacking energy: -137.274 Base-Backbone interact. energy: -0.475 local terms energy: -131.417592 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -513.877456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.877456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.281811 (E_RNA) where: Base-Base interactions energy: -381.033 where: short stacking energy: -142.431 Base-Backbone interact. energy: 0.675 local terms energy: -138.923290 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 5.404 (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: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -482.109419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.109419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.544763 (E_RNA) where: Base-Base interactions energy: -366.785 where: short stacking energy: -135.791 Base-Backbone interact. energy: -0.469 local terms energy: -115.722050 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -34.578 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -455.012804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.012804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.723973 (E_RNA) where: Base-Base interactions energy: -340.280 where: short stacking energy: -122.160 Base-Backbone interact. energy: -0.552 local terms energy: -121.892430 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -34.318 Dist. restrs. and SS energy: 7.711 (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: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -360.267561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.267561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.485724 (E_RNA) where: Base-Base interactions energy: -261.901 where: short stacking energy: -102.949 Base-Backbone interact. energy: -2.454 local terms energy: -112.857191 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -24.611 Dist. restrs. and SS energy: 16.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -609.548076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.548076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.699574 (E_RNA) where: Base-Base interactions energy: -444.683 where: short stacking energy: -170.844 Base-Backbone interact. energy: -0.001 local terms energy: -165.033364 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -599.715507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.715507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.804886 (E_RNA) where: Base-Base interactions energy: -434.746 where: short stacking energy: -164.538 Base-Backbone interact. energy: -0.001 local terms energy: -165.178841 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -597.915200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.915200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.969966 (E_RNA) where: Base-Base interactions energy: -432.155 where: short stacking energy: -169.459 Base-Backbone interact. energy: -0.005 local terms energy: -165.809909 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -587.787631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.787631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.950013 (E_RNA) where: Base-Base interactions energy: -433.436 where: short stacking energy: -168.475 Base-Backbone interact. energy: -0.001 local terms energy: -156.369731 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -518.622155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.622155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.216437 (E_RNA) where: Base-Base interactions energy: -386.335 where: short stacking energy: -148.013 Base-Backbone interact. energy: 1.816 local terms energy: -135.696866 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -525.516285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.516285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.657076 (E_RNA) where: Base-Base interactions energy: -392.398 where: short stacking energy: -145.067 Base-Backbone interact. energy: 1.956 local terms energy: -136.215673 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -497.836545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.836545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.623337 (E_RNA) where: Base-Base interactions energy: -369.556 where: short stacking energy: -136.901 Base-Backbone interact. energy: -0.120 local terms energy: -130.946937 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -38.352 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -499.266448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.266448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.140749 (E_RNA) where: Base-Base interactions energy: -364.420 where: short stacking energy: -133.610 Base-Backbone interact. energy: -0.008 local terms energy: -136.712584 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -469.023596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.023596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.078889 (E_RNA) where: Base-Base interactions energy: -343.687 where: short stacking energy: -126.436 Base-Backbone interact. energy: 0.315 local terms energy: -127.707043 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -31.725 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -351.609448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.609448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.231206 (E_RNA) where: Base-Base interactions energy: -251.215 where: short stacking energy: -95.702 Base-Backbone interact. energy: 4.697 local terms energy: -115.406344 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -26.915 Dist. restrs. and SS energy: 9.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -603.101970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.101970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.102892 (E_RNA) where: Base-Base interactions energy: -441.685 where: short stacking energy: -170.662 Base-Backbone interact. energy: -0.001 local terms energy: -161.417199 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -601.167253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.167253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.635984 (E_RNA) where: Base-Base interactions energy: -435.665 where: short stacking energy: -169.784 Base-Backbone interact. energy: -0.001 local terms energy: -166.310148 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -583.627549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.627549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.728747 (E_RNA) where: Base-Base interactions energy: -431.980 where: short stacking energy: -164.690 Base-Backbone interact. energy: -0.045 local terms energy: -151.703244 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -585.019084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.019084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.123372 (E_RNA) where: Base-Base interactions energy: -427.731 where: short stacking energy: -161.897 Base-Backbone interact. energy: -0.024 local terms energy: -157.368736 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -530.158956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.158956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.774621 (E_RNA) where: Base-Base interactions energy: -396.737 where: short stacking energy: -141.983 Base-Backbone interact. energy: -1.404 local terms energy: -132.634082 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -35.615 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -506.663953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.663953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.814438 (E_RNA) where: Base-Base interactions energy: -366.294 where: short stacking energy: -127.710 Base-Backbone interact. energy: -0.255 local terms energy: -143.265362 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -522.658643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.658643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.866592 (E_RNA) where: Base-Base interactions energy: -380.266 where: short stacking energy: -133.573 Base-Backbone interact. energy: -0.795 local terms energy: -142.805505 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -508.361657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.361657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.424456 (E_RNA) where: Base-Base interactions energy: -383.684 where: short stacking energy: -144.103 Base-Backbone interact. energy: 0.665 local terms energy: -129.405210 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -41.752 Dist. restrs. and SS energy: 4.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -461.663233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.663233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.647223 (E_RNA) where: Base-Base interactions energy: -343.242 where: short stacking energy: -121.424 Base-Backbone interact. energy: 0.647 local terms energy: -127.362304 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -33.242 Dist. restrs. and SS energy: 7.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -350.263543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.263543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.722863 (E_RNA) where: Base-Base interactions energy: -258.220 where: short stacking energy: -92.881 Base-Backbone interact. energy: -1.245 local terms energy: -105.918116 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -25.114 Dist. restrs. and SS energy: 14.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -599.232679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.232679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.501862 (E_RNA) where: Base-Base interactions energy: -438.709 where: short stacking energy: -166.793 Base-Backbone interact. energy: -0.001 local terms energy: -160.792645 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -590.602159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.602159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.864170 (E_RNA) where: Base-Base interactions energy: -436.001 where: short stacking energy: -166.520 Base-Backbone interact. energy: -0.001 local terms energy: -154.862648 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -586.963455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.963455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.378770 (E_RNA) where: Base-Base interactions energy: -431.129 where: short stacking energy: -164.209 Base-Backbone interact. energy: -0.000 local terms energy: -156.249946 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -588.066716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.066716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.577918 (E_RNA) where: Base-Base interactions energy: -434.933 where: short stacking energy: -163.882 Base-Backbone interact. energy: -0.289 local terms energy: -153.355682 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -530.925242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.925242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.374227 (E_RNA) where: Base-Base interactions energy: -388.188 where: short stacking energy: -140.243 Base-Backbone interact. energy: -0.928 local terms energy: -144.258588 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -523.215772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.215772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.757493 (E_RNA) where: Base-Base interactions energy: -385.460 where: short stacking energy: -138.718 Base-Backbone interact. energy: -1.187 local terms energy: -137.111090 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -39.523 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -508.001858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.001858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.266042 (E_RNA) where: Base-Base interactions energy: -371.702 where: short stacking energy: -138.007 Base-Backbone interact. energy: -0.841 local terms energy: -138.722722 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 3.264 (S_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: -496.958687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.958687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.250573 (E_RNA) where: Base-Base interactions energy: -375.297 where: short stacking energy: -132.878 Base-Backbone interact. energy: -0.185 local terms energy: -121.768719 where: bonds (distance) C4'-P energy: -13.397 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -477.191726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.191726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.040306 (E_RNA) where: Base-Base interactions energy: -358.101 where: short stacking energy: -128.040 Base-Backbone interact. energy: -0.194 local terms energy: -123.869522 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -34.219 Dist. restrs. and SS energy: 4.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -346.232485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.232485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.685671 (E_RNA) where: Base-Base interactions energy: -257.262 where: short stacking energy: -94.850 Base-Backbone interact. energy: 0.073 local terms energy: -102.495696 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -22.376 Dist. restrs. and SS energy: 13.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -604.795141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.795141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.839386 (E_RNA) where: Base-Base interactions energy: -436.181 where: short stacking energy: -164.498 Base-Backbone interact. energy: -0.002 local terms energy: -168.655820 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -591.815941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.815941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.908652 (E_RNA) where: Base-Base interactions energy: -430.538 where: short stacking energy: -161.734 Base-Backbone interact. energy: -0.415 local terms energy: -160.996075 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -589.816437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.816437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.255426 (E_RNA) where: Base-Base interactions energy: -427.942 where: short stacking energy: -163.951 Base-Backbone interact. energy: -0.000 local terms energy: -162.313094 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -588.811061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.811061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.420171 (E_RNA) where: Base-Base interactions energy: -433.238 where: short stacking energy: -164.649 Base-Backbone interact. energy: -0.001 local terms energy: -156.181050 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -517.226568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.226568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.545439 (E_RNA) where: Base-Base interactions energy: -372.768 where: short stacking energy: -137.772 Base-Backbone interact. energy: -0.807 local terms energy: -146.970196 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -39.354 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -520.099433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.099433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.018356 (E_RNA) where: Base-Base interactions energy: -383.990 where: short stacking energy: -140.926 Base-Backbone interact. energy: -0.055 local terms energy: -136.973304 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -40.682 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -510.837346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.837346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.618760 (E_RNA) where: Base-Base interactions energy: -382.605 where: short stacking energy: -141.567 Base-Backbone interact. energy: -0.571 local terms energy: -133.441841 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -35.334 Dist. restrs. and SS energy: 5.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -481.937396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.937396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.189678 (E_RNA) where: Base-Base interactions energy: -351.432 where: short stacking energy: -129.434 Base-Backbone interact. energy: 0.799 local terms energy: -133.557513 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -446.566017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.566017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.594504 (E_RNA) where: Base-Base interactions energy: -318.462 where: short stacking energy: -121.882 Base-Backbone interact. energy: 0.755 local terms energy: -134.684505 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -33.922 Dist. restrs. and SS energy: 5.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -323.634393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.634393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.985140 (E_RNA) where: Base-Base interactions energy: -248.650 where: short stacking energy: -72.204 Base-Backbone interact. energy: 2.252 local terms energy: -89.587837 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -11.170 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -16.297 Dist. restrs. and SS energy: 12.351 (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: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -601.693067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.693067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.925618 (E_RNA) where: Base-Base interactions energy: -440.846 where: short stacking energy: -167.064 Base-Backbone interact. energy: -0.042 local terms energy: -161.038103 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -591.954988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.954988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.322591 (E_RNA) where: Base-Base interactions energy: -436.925 where: short stacking energy: -163.327 Base-Backbone interact. energy: -0.001 local terms energy: -155.397071 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -582.126988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.126988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.460954 (E_RNA) where: Base-Base interactions energy: -428.496 where: short stacking energy: -163.132 Base-Backbone interact. energy: -0.629 local terms energy: -153.336117 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -582.162670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.162670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.502670 (E_RNA) where: Base-Base interactions energy: -419.087 where: short stacking energy: -160.699 Base-Backbone interact. energy: -0.908 local terms energy: -162.830771 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -530.963727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.963727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.387826 (E_RNA) where: Base-Base interactions energy: -400.664 where: short stacking energy: -150.552 Base-Backbone interact. energy: -0.897 local terms energy: -129.826658 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -519.773862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.773862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.605723 (E_RNA) where: Base-Base interactions energy: -386.653 where: short stacking energy: -143.014 Base-Backbone interact. energy: 0.195 local terms energy: -135.147623 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -39.090 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -513.351906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.351906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.425154 (E_RNA) where: Base-Base interactions energy: -383.095 where: short stacking energy: -140.705 Base-Backbone interact. energy: -0.355 local terms energy: -130.974913 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -40.320 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -490.096510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.096510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.569753 (E_RNA) where: Base-Base interactions energy: -356.655 where: short stacking energy: -131.945 Base-Backbone interact. energy: -0.547 local terms energy: -137.367811 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: 4.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -424.500990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.500990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.550759 (E_RNA) where: Base-Base interactions energy: -319.566 where: short stacking energy: -108.733 Base-Backbone interact. energy: -0.720 local terms energy: -111.265623 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -28.167 Dist. restrs. and SS energy: 7.050 (S_DIST_RNA) chem. 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: -353.583655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.583655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.993072 (E_RNA) where: Base-Base interactions energy: -272.939 where: short stacking energy: -92.682 Base-Backbone interact. energy: 0.266 local terms energy: -99.319357 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -18.309 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: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -602.876728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.876728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.962007 (E_RNA) where: Base-Base interactions energy: -432.053 where: short stacking energy: -158.534 Base-Backbone interact. energy: -0.004 local terms energy: -170.934926 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -607.967942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.967942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.581945 (E_RNA) where: Base-Base interactions energy: -438.116 where: short stacking energy: -164.440 Base-Backbone interact. energy: -0.001 local terms energy: -170.464817 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -53.314 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -592.012318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.012318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.058447 (E_RNA) where: Base-Base interactions energy: -434.020 where: short stacking energy: -166.283 Base-Backbone interact. energy: -0.413 local terms energy: -157.626010 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -588.478074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.478074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.954590 (E_RNA) where: Base-Base interactions energy: -423.857 where: short stacking energy: -161.621 Base-Backbone interact. energy: -0.001 local terms energy: -165.096109 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -533.152804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.152804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.885668 (E_RNA) where: Base-Base interactions energy: -390.625 where: short stacking energy: -145.506 Base-Backbone interact. energy: -1.282 local terms energy: -141.978538 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -527.895781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.895781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.318443 (E_RNA) where: Base-Base interactions energy: -393.851 where: short stacking energy: -148.271 Base-Backbone interact. energy: 2.531 local terms energy: -137.997803 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -497.171751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.171751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.765864 (E_RNA) where: Base-Base interactions energy: -363.818 where: short stacking energy: -135.074 Base-Backbone interact. energy: 0.221 local terms energy: -136.169046 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -500.844807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.844807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.226298 (E_RNA) where: Base-Base interactions energy: -368.461 where: short stacking energy: -134.109 Base-Backbone interact. energy: -0.709 local terms energy: -134.055664 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -42.653 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -449.871191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.871191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.598726 (E_RNA) where: Base-Base interactions energy: -329.507 where: short stacking energy: -120.323 Base-Backbone interact. energy: 1.758 local terms energy: -125.849105 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -28.962 Dist. restrs. and SS energy: 3.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -363.282561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.282561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.667327 (E_RNA) where: Base-Base interactions energy: -265.326 where: short stacking energy: -74.199 Base-Backbone interact. energy: 1.432 local terms energy: -110.138085 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -18.312 Dist. restrs. and SS energy: 10.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -598.506199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.506199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.754567 (E_RNA) where: Base-Base interactions energy: -431.667 where: short stacking energy: -164.514 Base-Backbone interact. energy: -0.069 local terms energy: -167.017998 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -596.631972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.631972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.034623 (E_RNA) where: Base-Base interactions energy: -437.136 where: short stacking energy: -167.643 Base-Backbone interact. energy: -0.001 local terms energy: -159.898024 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -594.731611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.731611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.902801 (E_RNA) where: Base-Base interactions energy: -433.934 where: short stacking energy: -165.218 Base-Backbone interact. energy: -0.002 local terms energy: -161.451426 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -591.382254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.382254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.128623 (E_RNA) where: Base-Base interactions energy: -436.933 where: short stacking energy: -169.281 Base-Backbone interact. energy: -0.006 local terms energy: -155.189790 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -531.826916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.826916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.051624 (E_RNA) where: Base-Base interactions energy: -397.810 where: short stacking energy: -146.568 Base-Backbone interact. energy: 2.692 local terms energy: -138.933684 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -506.360705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.360705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.871102 (E_RNA) where: Base-Base interactions energy: -382.186 where: short stacking energy: -139.665 Base-Backbone interact. energy: -0.036 local terms energy: -124.649799 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -512.545519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.545519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.101163 (E_RNA) where: Base-Base interactions energy: -385.986 where: short stacking energy: -141.913 Base-Backbone interact. energy: 0.898 local terms energy: -130.013824 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -39.283 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -453.550153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.550153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.330238 (E_RNA) where: Base-Base interactions energy: -334.485 where: short stacking energy: -119.562 Base-Backbone interact. energy: 1.713 local terms energy: -123.558277 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -30.849 Dist. restrs. and SS energy: 2.780 (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: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -493.551540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.551540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.678402 (E_RNA) where: Base-Base interactions energy: -369.982 where: short stacking energy: -132.291 Base-Backbone interact. energy: 1.361 local terms energy: -127.057350 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -390.666796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.666796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.287015 (E_RNA) where: Base-Base interactions energy: -308.030 where: short stacking energy: -108.022 Base-Backbone interact. energy: 0.927 local terms energy: -96.184398 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -24.885 Dist. restrs. and SS energy: 12.620 (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: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -612.290291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.290291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.980883 (E_RNA) where: Base-Base interactions energy: -444.243 where: short stacking energy: -173.330 Base-Backbone interact. energy: -0.074 local terms energy: -168.663766 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -592.123220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.123220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.425654 (E_RNA) where: Base-Base interactions energy: -438.808 where: short stacking energy: -166.543 Base-Backbone interact. energy: -0.122 local terms energy: -155.439661 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.944 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -587.229064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.229064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.445168 (E_RNA) where: Base-Base interactions energy: -438.139 where: short stacking energy: -167.162 Base-Backbone interact. energy: -0.004 local terms energy: -149.301753 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -578.400953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.400953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.074624 (E_RNA) where: Base-Base interactions energy: -432.085 where: short stacking energy: -162.984 Base-Backbone interact. energy: -0.005 local terms energy: -148.705049 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.720 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -530.717423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.717423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.109995 (E_RNA) where: Base-Base interactions energy: -391.933 where: short stacking energy: -144.460 Base-Backbone interact. energy: -0.985 local terms energy: -138.192378 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -518.132832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.132832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.840342 (E_RNA) where: Base-Base interactions energy: -381.012 where: short stacking energy: -139.294 Base-Backbone interact. energy: 0.695 local terms energy: -143.523178 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 5.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -515.825210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.825210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.734633 (E_RNA) where: Base-Base interactions energy: -386.061 where: short stacking energy: -134.904 Base-Backbone interact. energy: 0.713 local terms energy: -131.386407 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -476.754967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.754967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.987490 (E_RNA) where: Base-Base interactions energy: -356.327 where: short stacking energy: -129.326 Base-Backbone interact. energy: 0.281 local terms energy: -122.941547 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -30.716 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -498.542856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.542856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.320705 (E_RNA) where: Base-Base interactions energy: -385.007 where: short stacking energy: -144.313 Base-Backbone interact. energy: 0.453 local terms energy: -115.766818 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -423.329441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.329441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.046238 (E_RNA) where: Base-Base interactions energy: -313.534 where: short stacking energy: -115.325 Base-Backbone interact. energy: 1.715 local terms energy: -118.227164 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -25.704 Dist. restrs. and SS energy: 6.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -605.313976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.313976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.431819 (E_RNA) where: Base-Base interactions energy: -435.725 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.631 local terms energy: -169.417000 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -599.815377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.815377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.119316 (E_RNA) where: Base-Base interactions energy: -437.614 where: short stacking energy: -163.917 Base-Backbone interact. energy: -0.000 local terms energy: -162.505151 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -591.006099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.006099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.328382 (E_RNA) where: Base-Base interactions energy: -429.265 where: short stacking energy: -164.697 Base-Backbone interact. energy: -0.002 local terms energy: -162.062017 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -580.689026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.689026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.989710 (E_RNA) where: Base-Base interactions energy: -433.990 where: short stacking energy: -166.221 Base-Backbone interact. energy: -0.001 local terms energy: -147.852924 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -530.839982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.839982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.631620 (E_RNA) where: Base-Base interactions energy: -390.487 where: short stacking energy: -144.748 Base-Backbone interact. energy: -0.984 local terms energy: -140.160605 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -37.163 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -539.479883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.479883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.090520 (E_RNA) where: Base-Base interactions energy: -394.714 where: short stacking energy: -144.435 Base-Backbone interact. energy: 1.982 local terms energy: -147.357866 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -511.749693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.749693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.440048 (E_RNA) where: Base-Base interactions energy: -383.478 where: short stacking energy: -134.813 Base-Backbone interact. energy: 0.772 local terms energy: -129.734093 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -494.372822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.372822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.626323 (E_RNA) where: Base-Base interactions energy: -367.647 where: short stacking energy: -135.448 Base-Backbone interact. energy: 0.886 local terms energy: -133.865392 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 6.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -439.014514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.014514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.966801 (E_RNA) where: Base-Base interactions energy: -320.409 where: short stacking energy: -110.421 Base-Backbone interact. energy: -0.165 local terms energy: -124.015610 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -31.442 Dist. restrs. and SS energy: 3.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -438.036843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.036843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.919284 (E_RNA) where: Base-Base interactions energy: -325.741 where: short stacking energy: -112.726 Base-Backbone interact. energy: -1.110 local terms energy: -116.068803 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -28.083 Dist. restrs. and SS energy: 4.882 (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: 196 Temperature: 0.900000 Total energy: -601.203873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.203873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.470534 (E_RNA) where: Base-Base interactions energy: -436.462 where: short stacking energy: -166.767 Base-Backbone interact. energy: -0.000 local terms energy: -165.008251 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -597.673374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.673374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.385190 (E_RNA) where: Base-Base interactions energy: -434.174 where: short stacking energy: -167.839 Base-Backbone interact. energy: -0.469 local terms energy: -163.741637 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -593.222378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.222378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.458555 (E_RNA) where: Base-Base interactions energy: -434.387 where: short stacking energy: -168.850 Base-Backbone interact. energy: -0.004 local terms energy: -159.067410 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -587.599996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.599996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.028822 (E_RNA) where: Base-Base interactions energy: -426.178 where: short stacking energy: -165.484 Base-Backbone interact. energy: -0.000 local terms energy: -162.061585 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -520.417905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.417905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.461061 (E_RNA) where: Base-Base interactions energy: -392.368 where: short stacking energy: -136.483 Base-Backbone interact. energy: -0.458 local terms energy: -128.634871 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -537.926976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.926976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.663297 (E_RNA) where: Base-Base interactions energy: -390.559 where: short stacking energy: -140.490 Base-Backbone interact. energy: -0.321 local terms energy: -149.783439 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -40.259 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -505.016329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.016329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.264551 (E_RNA) where: Base-Base interactions energy: -379.886 where: short stacking energy: -133.611 Base-Backbone interact. energy: -1.260 local terms energy: -125.118615 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -511.793589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.793589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.095592 (E_RNA) where: Base-Base interactions energy: -384.797 where: short stacking energy: -142.071 Base-Backbone interact. energy: -0.512 local terms energy: -129.787384 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -424.799855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.799855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.069689 (E_RNA) where: Base-Base interactions energy: -310.356 where: short stacking energy: -115.798 Base-Backbone interact. energy: -0.416 local terms energy: -118.297343 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -31.471 Dist. restrs. and SS energy: 4.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -424.655035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.655035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.934452 (E_RNA) where: Base-Base interactions energy: -317.309 where: short stacking energy: -122.272 Base-Backbone interact. energy: 1.274 local terms energy: -114.899719 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -31.737 Dist. restrs. and SS energy: 6.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -603.537206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.537206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.801045 (E_RNA) where: Base-Base interactions energy: -436.807 where: short stacking energy: -165.079 Base-Backbone interact. energy: -0.001 local terms energy: -166.992986 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -590.724310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.724310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.092146 (E_RNA) where: Base-Base interactions energy: -422.804 where: short stacking energy: -159.600 Base-Backbone interact. energy: -0.002 local terms energy: -168.285571 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -588.915870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.915870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.173241 (E_RNA) where: Base-Base interactions energy: -423.937 where: short stacking energy: -154.797 Base-Backbone interact. energy: -0.043 local terms energy: -165.192971 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -576.730953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.730953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.847157 (E_RNA) where: Base-Base interactions energy: -422.478 where: short stacking energy: -164.566 Base-Backbone interact. energy: -0.003 local terms energy: -154.367082 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -527.050800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.050800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.764878 (E_RNA) where: Base-Base interactions energy: -386.228 where: short stacking energy: -143.327 Base-Backbone interact. energy: -0.655 local terms energy: -141.882015 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -37.859 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -521.232298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.232298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.851597 (E_RNA) where: Base-Base interactions energy: -388.987 where: short stacking energy: -140.021 Base-Backbone interact. energy: -1.474 local terms energy: -134.771815 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -515.569119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.569119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.484464 (E_RNA) where: Base-Base interactions energy: -390.798 where: short stacking energy: -143.373 Base-Backbone interact. energy: -0.522 local terms energy: -126.163838 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -508.244904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.244904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.470358 (E_RNA) where: Base-Base interactions energy: -391.415 where: short stacking energy: -139.759 Base-Backbone interact. energy: -0.220 local terms energy: -121.835035 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -32.899 Dist. restrs. and SS energy: 5.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -441.248200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.248200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.344548 (E_RNA) where: Base-Base interactions energy: -334.162 where: short stacking energy: -107.107 Base-Backbone interact. energy: 0.134 local terms energy: -112.316879 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -12.246 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -28.896 Dist. restrs. and SS energy: 5.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -426.251304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.251304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.662182 (E_RNA) where: Base-Base interactions energy: -320.376 where: short stacking energy: -112.939 Base-Backbone interact. energy: -0.222 local terms energy: -110.064494 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -31.586 Dist. restrs. and SS energy: 4.411 (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: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -601.860957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.860957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.129082 (E_RNA) where: Base-Base interactions energy: -435.491 where: short stacking energy: -160.396 Base-Backbone interact. energy: -0.004 local terms energy: -166.634678 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -588.873424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.873424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.925854 (E_RNA) where: Base-Base interactions energy: -429.203 where: short stacking energy: -169.581 Base-Backbone interact. energy: -0.015 local terms energy: -159.708017 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -591.400521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.400521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.767906 (E_RNA) where: Base-Base interactions energy: -431.549 where: short stacking energy: -158.550 Base-Backbone interact. energy: -0.123 local terms energy: -160.148569 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -589.667190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.667190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.222260 (E_RNA) where: Base-Base interactions energy: -427.352 where: short stacking energy: -163.987 Base-Backbone interact. energy: -0.157 local terms energy: -162.713313 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -538.077638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.077638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.064193 (E_RNA) where: Base-Base interactions energy: -391.210 where: short stacking energy: -148.404 Base-Backbone interact. energy: -0.530 local terms energy: -148.834817 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -36.725 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -529.189937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.189937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.231375 (E_RNA) where: Base-Base interactions energy: -392.712 where: short stacking energy: -142.790 Base-Backbone interact. energy: -0.289 local terms energy: -138.230735 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 2.041 (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: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -516.220168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.220168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.060110 (E_RNA) where: Base-Base interactions energy: -388.540 where: short stacking energy: -137.177 Base-Backbone interact. energy: -0.765 local terms energy: -128.754658 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -36.142 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -492.488756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.488756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.934220 (E_RNA) where: Base-Base interactions energy: -373.361 where: short stacking energy: -137.392 Base-Backbone interact. energy: -0.372 local terms energy: -127.201054 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -36.310 Dist. restrs. and SS energy: 8.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -435.077101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.077101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.161291 (E_RNA) where: Base-Base interactions energy: -328.455 where: short stacking energy: -117.504 Base-Backbone interact. energy: 1.227 local terms energy: -111.932972 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -28.363 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -425.809266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.809266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.495490 (E_RNA) where: Base-Base interactions energy: -331.252 where: short stacking energy: -112.833 Base-Backbone interact. energy: 2.626 local terms energy: -105.869098 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -26.427 Dist. restrs. and SS energy: 8.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -603.227566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.227566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.399537 (E_RNA) where: Base-Base interactions energy: -440.178 where: short stacking energy: -166.491 Base-Backbone interact. energy: -0.000 local terms energy: -163.261705 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -594.024176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.024176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.399345 (E_RNA) where: Base-Base interactions energy: -436.408 where: short stacking energy: -169.348 Base-Backbone interact. energy: -0.248 local terms energy: -157.742891 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -578.506916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.506916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.693156 (E_RNA) where: Base-Base interactions energy: -436.108 where: short stacking energy: -157.632 Base-Backbone interact. energy: -0.004 local terms energy: -142.581328 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -46.022 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -596.665349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.665349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.760753 (E_RNA) where: Base-Base interactions energy: -432.140 where: short stacking energy: -166.265 Base-Backbone interact. energy: -0.002 local terms energy: -164.619324 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -525.047929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.047929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.393488 (E_RNA) where: Base-Base interactions energy: -392.254 where: short stacking energy: -144.733 Base-Backbone interact. energy: 0.584 local terms energy: -134.723147 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -528.223012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.223012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.953819 (E_RNA) where: Base-Base interactions energy: -401.623 where: short stacking energy: -142.440 Base-Backbone interact. energy: 0.299 local terms energy: -129.630334 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 2.731 (S_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: 199 Temperature: 1.200000 Total energy: -533.587813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.587813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.930097 (E_RNA) where: Base-Base interactions energy: -392.276 where: short stacking energy: -138.956 Base-Backbone interact. energy: -0.394 local terms energy: -141.260641 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -507.755429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.755429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.041578 (E_RNA) where: Base-Base interactions energy: -381.957 where: short stacking energy: -141.974 Base-Backbone interact. energy: -0.642 local terms energy: -130.442400 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -35.306 Dist. restrs. and SS energy: 5.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -439.289780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.289780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.717622 (E_RNA) where: Base-Base interactions energy: -329.615 where: short stacking energy: -119.374 Base-Backbone interact. energy: 0.980 local terms energy: -115.082291 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -28.379 Dist. restrs. and SS energy: 4.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -451.522075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.522075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.182841 (E_RNA) where: Base-Base interactions energy: -353.196 where: short stacking energy: -127.213 Base-Backbone interact. energy: -0.358 local terms energy: -104.628422 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -33.346 Dist. restrs. and SS energy: 6.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -602.177759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.177759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.241242 (E_RNA) where: Base-Base interactions energy: -441.534 where: short stacking energy: -167.245 Base-Backbone interact. energy: -0.041 local terms energy: -162.683140 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.018 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -602.985795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.985795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.171955 (E_RNA) where: Base-Base interactions energy: -433.264 where: short stacking energy: -168.897 Base-Backbone interact. energy: -0.000 local terms energy: -169.907255 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -580.374172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.374172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.797642 (E_RNA) where: Base-Base interactions energy: -439.168 where: short stacking energy: -165.287 Base-Backbone interact. energy: -0.001 local terms energy: -141.628920 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -575.828117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.828117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.029323 (E_RNA) where: Base-Base interactions energy: -416.335 where: short stacking energy: -159.408 Base-Backbone interact. energy: -0.050 local terms energy: -159.644507 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -548.771304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.771304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.215205 (E_RNA) where: Base-Base interactions energy: -401.293 where: short stacking energy: -146.594 Base-Backbone interact. energy: 1.966 local terms energy: -150.888431 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -41.346 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -525.234508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.234508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.115049 (E_RNA) where: Base-Base interactions energy: -390.155 where: short stacking energy: -138.281 Base-Backbone interact. energy: 0.795 local terms energy: -136.755069 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -522.402097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.402097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.289834 (E_RNA) where: Base-Base interactions energy: -390.576 where: short stacking energy: -148.694 Base-Backbone interact. energy: -1.168 local terms energy: -131.545790 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -41.223 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -503.749333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.749333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.297126 (E_RNA) where: Base-Base interactions energy: -382.115 where: short stacking energy: -143.298 Base-Backbone interact. energy: 0.876 local terms energy: -123.057987 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -452.582687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.582687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.067134 (E_RNA) where: Base-Base interactions energy: -351.579 where: short stacking energy: -132.002 Base-Backbone interact. energy: -1.047 local terms energy: -105.441426 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -5.551 tors. eta vs tors. theta energy: -36.159 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -410.686360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.686360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.863418 (E_RNA) where: Base-Base interactions energy: -318.951 where: short stacking energy: -102.545 Base-Backbone interact. energy: 5.174 local terms energy: -103.085914 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -26.936 Dist. restrs. and SS energy: 6.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -600.410250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.410250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.700463 (E_RNA) where: Base-Base interactions energy: -444.750 where: short stacking energy: -165.088 Base-Backbone interact. energy: -0.002 local terms energy: -158.812866 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.864 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -588.327121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.327121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.565240 (E_RNA) where: Base-Base interactions energy: -437.239 where: short stacking energy: -166.410 Base-Backbone interact. energy: -0.012 local terms energy: -151.314214 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -594.984694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.984694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.024256 (E_RNA) where: Base-Base interactions energy: -433.833 where: short stacking energy: -165.313 Base-Backbone interact. energy: -0.240 local terms energy: -161.951350 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -587.960482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.960482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.206774 (E_RNA) where: Base-Base interactions energy: -434.636 where: short stacking energy: -163.328 Base-Backbone interact. energy: -0.041 local terms energy: -153.529326 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -52.298 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -540.382836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.382836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.064442 (E_RNA) where: Base-Base interactions energy: -390.921 where: short stacking energy: -141.671 Base-Backbone interact. energy: -0.596 local terms energy: -150.548073 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -39.117 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -521.804532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.804532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.777359 (E_RNA) where: Base-Base interactions energy: -383.183 where: short stacking energy: -138.658 Base-Backbone interact. energy: 2.058 local terms energy: -141.652905 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -512.518938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.518938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.327870 (E_RNA) where: Base-Base interactions energy: -392.732 where: short stacking energy: -142.819 Base-Backbone interact. energy: -0.204 local terms energy: -126.932367 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.541 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -501.076011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.076011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.746009 (E_RNA) where: Base-Base interactions energy: -369.822 where: short stacking energy: -138.074 Base-Backbone interact. energy: 0.565 local terms energy: -133.489266 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -41.367 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -468.901436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.901436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.800774 (E_RNA) where: Base-Base interactions energy: -353.141 where: short stacking energy: -123.209 Base-Backbone interact. energy: -0.436 local terms energy: -122.223022 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -35.819 Dist. restrs. and SS energy: 6.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -412.256040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.256040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.091062 (E_RNA) where: Base-Base interactions energy: -299.872 where: short stacking energy: -112.273 Base-Backbone interact. energy: -0.759 local terms energy: -118.459232 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -33.175 Dist. restrs. and SS energy: 6.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -596.414974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.414974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.439648 (E_RNA) where: Base-Base interactions energy: -443.217 where: short stacking energy: -166.371 Base-Backbone interact. energy: -0.006 local terms energy: -153.215939 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -592.674677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.674677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.915518 (E_RNA) where: Base-Base interactions energy: -428.807 where: short stacking energy: -167.941 Base-Backbone interact. energy: -0.001 local terms energy: -165.157079 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -593.901616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.901616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.112628 (E_RNA) where: Base-Base interactions energy: -438.728 where: short stacking energy: -171.784 Base-Backbone interact. energy: -0.001 local terms energy: -155.383922 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -583.175685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.175685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.294195 (E_RNA) where: Base-Base interactions energy: -419.012 where: short stacking energy: -162.043 Base-Backbone interact. energy: -0.003 local terms energy: -164.279001 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -540.962612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.962612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.646012 (E_RNA) where: Base-Base interactions energy: -409.584 where: short stacking energy: -148.629 Base-Backbone interact. energy: 3.412 local terms energy: -135.473994 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -40.663 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -526.913829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.913829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.341377 (E_RNA) where: Base-Base interactions energy: -385.684 where: short stacking energy: -141.801 Base-Backbone interact. energy: -0.463 local terms energy: -143.195358 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -529.193736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.193736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.807638 (E_RNA) where: Base-Base interactions energy: -396.249 where: short stacking energy: -147.041 Base-Backbone interact. energy: 1.140 local terms energy: -135.713496 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -495.052511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.052511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.726034 (E_RNA) where: Base-Base interactions energy: -367.796 where: short stacking energy: -134.936 Base-Backbone interact. energy: 1.102 local terms energy: -132.032900 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 3.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -482.317434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.317434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.223559 (E_RNA) where: Base-Base interactions energy: -352.105 where: short stacking energy: -125.099 Base-Backbone interact. energy: -0.317 local terms energy: -130.801607 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -39.723 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -396.840293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.840293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.162416 (E_RNA) where: Base-Base interactions energy: -295.820 where: short stacking energy: -109.847 Base-Backbone interact. energy: -0.481 local terms energy: -106.861004 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -26.235 Dist. restrs. and SS energy: 6.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -601.971124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.971124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.324129 (E_RNA) where: Base-Base interactions energy: -441.317 where: short stacking energy: -167.581 Base-Backbone interact. energy: -0.001 local terms energy: -161.006048 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -594.190925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.190925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.864548 (E_RNA) where: Base-Base interactions energy: -431.147 where: short stacking energy: -166.794 Base-Backbone interact. energy: -0.292 local terms energy: -163.840100 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -587.453459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.453459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.689442 (E_RNA) where: Base-Base interactions energy: -431.523 where: short stacking energy: -163.498 Base-Backbone interact. energy: -0.122 local terms energy: -156.646164 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -586.393451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.393451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.724401 (E_RNA) where: Base-Base interactions energy: -425.705 where: short stacking energy: -163.661 Base-Backbone interact. energy: -0.002 local terms energy: -161.017400 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -539.475516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.475516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.884761 (E_RNA) where: Base-Base interactions energy: -395.369 where: short stacking energy: -141.706 Base-Backbone interact. energy: 0.081 local terms energy: -146.597447 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -514.956732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.956732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.894332 (E_RNA) where: Base-Base interactions energy: -382.314 where: short stacking energy: -140.329 Base-Backbone interact. energy: 1.222 local terms energy: -135.629943 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -515.726430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.726430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.475589 (E_RNA) where: Base-Base interactions energy: -385.485 where: short stacking energy: -147.221 Base-Backbone interact. energy: -0.278 local terms energy: -130.712718 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -484.871219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.871219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.246734 (E_RNA) where: Base-Base interactions energy: -352.578 where: short stacking energy: -131.451 Base-Backbone interact. energy: -0.611 local terms energy: -138.058372 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: 6.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -492.206145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.206145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.753761 (E_RNA) where: Base-Base interactions energy: -356.749 where: short stacking energy: -137.516 Base-Backbone interact. energy: -1.604 local terms energy: -136.401084 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -443.065723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.065723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.725469 (E_RNA) where: Base-Base interactions energy: -324.748 where: short stacking energy: -111.196 Base-Backbone interact. energy: 3.154 local terms energy: -124.131949 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -25.366 Dist. restrs. and SS energy: 2.660 (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: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -595.358472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.358472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.468012 (E_RNA) where: Base-Base interactions energy: -435.411 where: short stacking energy: -167.827 Base-Backbone interact. energy: -0.003 local terms energy: -160.054043 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -597.072746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.072746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.262549 (E_RNA) where: Base-Base interactions energy: -435.642 where: short stacking energy: -170.072 Base-Backbone interact. energy: -0.039 local terms energy: -161.582067 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -585.923371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.923371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.056090 (E_RNA) where: Base-Base interactions energy: -434.673 where: short stacking energy: -167.900 Base-Backbone interact. energy: -0.001 local terms energy: -151.505191 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -572.483607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.483607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.778839 (E_RNA) where: Base-Base interactions energy: -412.708 where: short stacking energy: -159.361 Base-Backbone interact. energy: -0.023 local terms energy: -160.048463 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -523.975299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.975299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.529888 (E_RNA) where: Base-Base interactions energy: -389.719 where: short stacking energy: -146.937 Base-Backbone interact. energy: -0.107 local terms energy: -139.955208 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 5.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -533.559356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.559356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.956217 (E_RNA) where: Base-Base interactions energy: -405.267 where: short stacking energy: -147.948 Base-Backbone interact. energy: 0.092 local terms energy: -128.781210 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -42.442 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -531.577470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.577470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.406353 (E_RNA) where: Base-Base interactions energy: -406.617 where: short stacking energy: -151.215 Base-Backbone interact. energy: 8.976 local terms energy: -134.766030 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -43.169 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -472.923516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.923516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.533490 (E_RNA) where: Base-Base interactions energy: -356.772 where: short stacking energy: -128.133 Base-Backbone interact. energy: 2.536 local terms energy: -124.297224 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 5.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -503.842145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.842145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.124204 (E_RNA) where: Base-Base interactions energy: -387.753 where: short stacking energy: -145.753 Base-Backbone interact. energy: -0.120 local terms energy: -116.251558 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -380.450689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.450689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.785055 (E_RNA) where: Base-Base interactions energy: -273.317 where: short stacking energy: -96.531 Base-Backbone interact. energy: 0.425 local terms energy: -118.892820 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -29.066 Dist. restrs. and SS energy: 11.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -600.010547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.010547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.136199 (E_RNA) where: Base-Base interactions energy: -432.100 where: short stacking energy: -170.484 Base-Backbone interact. energy: -0.001 local terms energy: -168.035191 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -584.975053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.975053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.433639 (E_RNA) where: Base-Base interactions energy: -423.727 where: short stacking energy: -162.036 Base-Backbone interact. energy: -0.041 local terms energy: -161.664851 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -591.415929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.415929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.699725 (E_RNA) where: Base-Base interactions energy: -435.747 where: short stacking energy: -161.855 Base-Backbone interact. energy: -0.001 local terms energy: -155.952062 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -585.234474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.234474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.352108 (E_RNA) where: Base-Base interactions energy: -432.833 where: short stacking energy: -164.550 Base-Backbone interact. energy: 0.481 local terms energy: -152.999645 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -530.232958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.232958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.572850 (E_RNA) where: Base-Base interactions energy: -386.811 where: short stacking energy: -145.577 Base-Backbone interact. energy: -1.094 local terms energy: -145.668282 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -523.112626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.112626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.236208 (E_RNA) where: Base-Base interactions energy: -389.736 where: short stacking energy: -141.017 Base-Backbone interact. energy: -0.891 local terms energy: -133.609270 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -39.957 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -519.428707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.428707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.785590 (E_RNA) where: Base-Base interactions energy: -403.211 where: short stacking energy: -144.525 Base-Backbone interact. energy: 0.218 local terms energy: -116.792542 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -11.209 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -529.406849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.406849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.666442 (E_RNA) where: Base-Base interactions energy: -389.924 where: short stacking energy: -150.435 Base-Backbone interact. energy: -0.334 local terms energy: -139.408795 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -459.936589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.936589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.083936 (E_RNA) where: Base-Base interactions energy: -338.671 where: short stacking energy: -126.440 Base-Backbone interact. energy: -0.492 local terms energy: -138.922879 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -41.182 Dist. restrs. and SS energy: 17.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -407.847299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.847299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.436766 (E_RNA) where: Base-Base interactions energy: -301.659 where: short stacking energy: -103.465 Base-Backbone interact. energy: 3.692 local terms energy: -112.469990 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -22.849 Dist. restrs. and SS energy: 2.589 (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: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -600.560118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.560118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.823956 (E_RNA) where: Base-Base interactions energy: -436.902 where: short stacking energy: -166.810 Base-Backbone interact. energy: -0.002 local terms energy: -163.919392 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -51.931 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -585.555562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.555562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.611464 (E_RNA) where: Base-Base interactions energy: -432.570 where: short stacking energy: -162.053 Base-Backbone interact. energy: -0.625 local terms energy: -152.417073 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -587.159026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.159026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.591702 (E_RNA) where: Base-Base interactions energy: -430.045 where: short stacking energy: -161.796 Base-Backbone interact. energy: -0.127 local terms energy: -157.419936 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -584.179685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.179685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.367111 (E_RNA) where: Base-Base interactions energy: -428.510 where: short stacking energy: -161.333 Base-Backbone interact. energy: -0.003 local terms energy: -156.074915 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -530.551246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.551246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.074351 (E_RNA) where: Base-Base interactions energy: -395.430 where: short stacking energy: -138.777 Base-Backbone interact. energy: 0.658 local terms energy: -136.874118 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -529.501270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.501270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.851113 (E_RNA) where: Base-Base interactions energy: -401.904 where: short stacking energy: -148.222 Base-Backbone interact. energy: -1.202 local terms energy: -127.744828 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -40.298 Dist. restrs. and SS energy: 1.350 (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: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -516.631522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.631522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.571361 (E_RNA) where: Base-Base interactions energy: -384.364 where: short stacking energy: -140.540 Base-Backbone interact. energy: -0.282 local terms energy: -134.925395 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -508.758624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.758624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.231533 (E_RNA) where: Base-Base interactions energy: -379.785 where: short stacking energy: -139.040 Base-Backbone interact. energy: -0.649 local terms energy: -130.797746 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -35.965 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -465.533425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.533425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.798006 (E_RNA) where: Base-Base interactions energy: -342.646 where: short stacking energy: -122.445 Base-Backbone interact. energy: -0.562 local terms energy: -129.590022 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -33.093 Dist. restrs. and SS energy: 7.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -415.492247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.492247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.200941 (E_RNA) where: Base-Base interactions energy: -318.972 where: short stacking energy: -105.959 Base-Backbone interact. energy: 0.073 local terms energy: -100.301659 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -26.796 Dist. restrs. and SS energy: 3.709 (S_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: 207 Temperature: 0.900000 Total energy: -602.063906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.063906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.696028 (E_RNA) where: Base-Base interactions energy: -434.795 where: short stacking energy: -162.945 Base-Backbone interact. energy: -0.001 local terms energy: -167.900430 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -591.856556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.856556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.037826 (E_RNA) where: Base-Base interactions energy: -438.983 where: short stacking energy: -164.458 Base-Backbone interact. energy: -0.002 local terms energy: -153.053314 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -51.690 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -585.503044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.503044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.802354 (E_RNA) where: Base-Base interactions energy: -430.960 where: short stacking energy: -157.690 Base-Backbone interact. energy: -0.003 local terms energy: -155.366453 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -573.177533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.177533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.943928 (E_RNA) where: Base-Base interactions energy: -421.287 where: short stacking energy: -155.697 Base-Backbone interact. energy: -0.041 local terms energy: -152.898718 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -534.757675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.757675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.540859 (E_RNA) where: Base-Base interactions energy: -388.294 where: short stacking energy: -139.799 Base-Backbone interact. energy: -1.366 local terms energy: -145.880893 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -516.895057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.895057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.743652 (E_RNA) where: Base-Base interactions energy: -387.693 where: short stacking energy: -135.757 Base-Backbone interact. energy: -1.887 local terms energy: -131.163446 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -42.287 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -497.378835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.378835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.167814 (E_RNA) where: Base-Base interactions energy: -380.274 where: short stacking energy: -139.316 Base-Backbone interact. energy: -0.275 local terms energy: -119.618947 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -515.641758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.641758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.615890 (E_RNA) where: Base-Base interactions energy: -391.829 where: short stacking energy: -143.310 Base-Backbone interact. energy: 1.226 local terms energy: -126.013159 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -464.565350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.565350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.165172 (E_RNA) where: Base-Base interactions energy: -348.600 where: short stacking energy: -128.292 Base-Backbone interact. energy: -0.831 local terms energy: -120.733946 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 5.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -404.651876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.651876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.799991 (E_RNA) where: Base-Base interactions energy: -297.452 where: short stacking energy: -109.182 Base-Backbone interact. energy: 0.687 local terms energy: -114.035008 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -25.000 Dist. restrs. and SS energy: 6.148 (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: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -599.853790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.853790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.143570 (E_RNA) where: Base-Base interactions energy: -438.687 where: short stacking energy: -171.152 Base-Backbone interact. energy: -0.001 local terms energy: -161.454955 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -598.726025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.726025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.797201 (E_RNA) where: Base-Base interactions energy: -437.585 where: short stacking energy: -164.022 Base-Backbone interact. energy: -0.009 local terms energy: -161.202875 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -594.877885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.877885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.127309 (E_RNA) where: Base-Base interactions energy: -433.401 where: short stacking energy: -157.038 Base-Backbone interact. energy: 0.160 local terms energy: -161.886343 where: bonds (distance) C4'-P energy: -33.404 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -578.273512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.273512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.685030 (E_RNA) where: Base-Base interactions energy: -424.895 where: short stacking energy: -164.562 Base-Backbone interact. energy: -0.122 local terms energy: -153.667534 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -520.842354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.842354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.841505 (E_RNA) where: Base-Base interactions energy: -373.859 where: short stacking energy: -136.574 Base-Backbone interact. energy: -0.409 local terms energy: -152.573702 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -41.302 Dist. restrs. and SS energy: 5.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -533.159619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.159619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.869949 (E_RNA) where: Base-Base interactions energy: -392.051 where: short stacking energy: -140.443 Base-Backbone interact. energy: -0.477 local terms energy: -141.342165 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -42.723 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -521.848432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.848432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.768935 (E_RNA) where: Base-Base interactions energy: -390.608 where: short stacking energy: -141.128 Base-Backbone interact. energy: 3.376 local terms energy: -135.537069 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -505.758089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.758089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.152832 (E_RNA) where: Base-Base interactions energy: -382.683 where: short stacking energy: -133.675 Base-Backbone interact. energy: -0.020 local terms energy: -123.450331 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -38.548 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -473.346866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.346866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.404094 (E_RNA) where: Base-Base interactions energy: -351.042 where: short stacking energy: -135.659 Base-Backbone interact. energy: -0.413 local terms energy: -125.949126 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -34.513 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -414.233558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.233558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.046027 (E_RNA) where: Base-Base interactions energy: -310.208 where: short stacking energy: -107.463 Base-Backbone interact. energy: 6.279 local terms energy: -114.117327 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -27.142 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -607.809313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.809313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.894237 (E_RNA) where: Base-Base interactions energy: -447.259 where: short stacking energy: -171.691 Base-Backbone interact. energy: -0.238 local terms energy: -160.397036 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -601.050450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.050450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.135500 (E_RNA) where: Base-Base interactions energy: -439.788 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.001 local terms energy: -161.777303 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -576.504292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.504292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.617789 (E_RNA) where: Base-Base interactions energy: -425.030 where: short stacking energy: -155.758 Base-Backbone interact. energy: -0.002 local terms energy: -151.586020 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -576.078312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.078312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.141569 (E_RNA) where: Base-Base interactions energy: -429.353 where: short stacking energy: -167.093 Base-Backbone interact. energy: -0.001 local terms energy: -146.788479 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -525.710117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.710117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.188962 (E_RNA) where: Base-Base interactions energy: -382.618 where: short stacking energy: -143.328 Base-Backbone interact. energy: -1.427 local terms energy: -145.143855 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -43.467 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -523.251990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.251990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.835781 (E_RNA) where: Base-Base interactions energy: -382.174 where: short stacking energy: -142.090 Base-Backbone interact. energy: -0.719 local terms energy: -143.013291 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -511.912790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.912790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.322895 (E_RNA) where: Base-Base interactions energy: -385.412 where: short stacking energy: -136.664 Base-Backbone interact. energy: 0.894 local terms energy: -130.804763 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -501.938465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.938465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.100781 (E_RNA) where: Base-Base interactions energy: -362.304 where: short stacking energy: -136.116 Base-Backbone interact. energy: 0.360 local terms energy: -141.156440 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -40.049 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -462.753658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.753658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.223387 (E_RNA) where: Base-Base interactions energy: -345.234 where: short stacking energy: -133.131 Base-Backbone interact. energy: -0.322 local terms energy: -122.667537 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 5.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -391.887675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.887675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.251672 (E_RNA) where: Base-Base interactions energy: -286.748 where: short stacking energy: -101.834 Base-Backbone interact. energy: 1.129 local terms energy: -112.632948 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -23.935 Dist. restrs. and SS energy: 6.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -609.822439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.822439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.255816 (E_RNA) where: Base-Base interactions energy: -444.445 where: short stacking energy: -168.904 Base-Backbone interact. energy: -0.003 local terms energy: -167.369468 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.561 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -603.397079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.397079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.470936 (E_RNA) where: Base-Base interactions energy: -436.218 where: short stacking energy: -167.116 Base-Backbone interact. energy: -0.002 local terms energy: -167.250952 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -586.531769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.531769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.905279 (E_RNA) where: Base-Base interactions energy: -436.542 where: short stacking energy: -160.605 Base-Backbone interact. energy: -0.002 local terms energy: -150.361588 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -568.615292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.615292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.754845 (E_RNA) where: Base-Base interactions energy: -422.917 where: short stacking energy: -162.850 Base-Backbone interact. energy: -0.634 local terms energy: -145.204061 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -534.412961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.412961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.401896 (E_RNA) where: Base-Base interactions energy: -391.427 where: short stacking energy: -144.051 Base-Backbone interact. energy: -0.842 local terms energy: -152.161613 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -43.028 Dist. restrs. and SS energy: 4.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.030 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -523.157919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.157919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.937877 (E_RNA) where: Base-Base interactions energy: -384.223 where: short stacking energy: -139.389 Base-Backbone interact. energy: 0.184 local terms energy: -140.898720 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -518.842829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.842829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.036272 (E_RNA) where: Base-Base interactions energy: -384.238 where: short stacking energy: -147.256 Base-Backbone interact. energy: -1.130 local terms energy: -134.668220 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -487.112383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.112383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.951574 (E_RNA) where: Base-Base interactions energy: -355.643 where: short stacking energy: -121.229 Base-Backbone interact. energy: -0.523 local terms energy: -134.784818 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -449.262942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.262942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.129809 (E_RNA) where: Base-Base interactions energy: -347.696 where: short stacking energy: -126.348 Base-Backbone interact. energy: -0.290 local terms energy: -117.144180 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -37.017 Dist. restrs. and SS energy: 15.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -390.355117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.355117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.017742 (E_RNA) where: Base-Base interactions energy: -292.753 where: short stacking energy: -98.181 Base-Backbone interact. energy: -0.244 local terms energy: -107.021117 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -29.330 Dist. restrs. and SS energy: 9.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -606.505377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.505377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.672584 (E_RNA) where: Base-Base interactions energy: -437.536 where: short stacking energy: -161.201 Base-Backbone interact. energy: -0.122 local terms energy: -170.695444 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.681 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -594.299777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.299777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.437893 (E_RNA) where: Base-Base interactions energy: -429.901 where: short stacking energy: -167.025 Base-Backbone interact. energy: -0.001 local terms energy: -164.535970 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -591.893305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.893305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.287910 (E_RNA) where: Base-Base interactions energy: -430.589 where: short stacking energy: -161.665 Base-Backbone interact. energy: -0.042 local terms energy: -161.656863 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -582.471129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.471129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.719775 (E_RNA) where: Base-Base interactions energy: -429.833 where: short stacking energy: -164.668 Base-Backbone interact. energy: -0.001 local terms energy: -152.885734 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -534.001536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.001536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.711619 (E_RNA) where: Base-Base interactions energy: -396.802 where: short stacking energy: -143.549 Base-Backbone interact. energy: -0.147 local terms energy: -141.039438 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -39.970 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -522.558643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.558643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.014851 (E_RNA) where: Base-Base interactions energy: -388.937 where: short stacking energy: -144.068 Base-Backbone interact. energy: 0.423 local terms energy: -134.500137 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -519.776148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.776148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.014627 (E_RNA) where: Base-Base interactions energy: -377.588 where: short stacking energy: -143.614 Base-Backbone interact. energy: 0.375 local terms energy: -143.801521 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -39.418 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -465.886992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.886992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.201433 (E_RNA) where: Base-Base interactions energy: -359.294 where: short stacking energy: -126.496 Base-Backbone interact. energy: -0.106 local terms energy: -111.801577 where: bonds (distance) C4'-P energy: -11.168 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 5.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -489.648844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.648844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.427105 (E_RNA) where: Base-Base interactions energy: -374.908 where: short stacking energy: -130.798 Base-Backbone interact. energy: 2.631 local terms energy: -118.149584 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -13.825 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -37.115 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -375.600556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.600556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.142080 (E_RNA) where: Base-Base interactions energy: -279.869 where: short stacking energy: -107.330 Base-Backbone interact. energy: -0.668 local terms energy: -106.605432 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -24.113 Dist. restrs. and SS energy: 11.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -597.432974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.432974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.602999 (E_RNA) where: Base-Base interactions energy: -430.730 where: short stacking energy: -166.666 Base-Backbone interact. energy: -0.016 local terms energy: -166.857987 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -600.404625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.404625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.579879 (E_RNA) where: Base-Base interactions energy: -432.022 where: short stacking energy: -163.005 Base-Backbone interact. energy: -0.001 local terms energy: -168.557296 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -595.267487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.267487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.549127 (E_RNA) where: Base-Base interactions energy: -441.254 where: short stacking energy: -165.457 Base-Backbone interact. energy: -0.001 local terms energy: -154.293723 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -579.406234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.406234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.640986 (E_RNA) where: Base-Base interactions energy: -421.161 where: short stacking energy: -155.715 Base-Backbone interact. energy: -0.293 local terms energy: -158.186577 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -542.488515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.488515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.902882 (E_RNA) where: Base-Base interactions energy: -403.293 where: short stacking energy: -144.539 Base-Backbone interact. energy: -0.325 local terms energy: -139.285771 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -532.251065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.251065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.487242 (E_RNA) where: Base-Base interactions energy: -392.802 where: short stacking energy: -142.229 Base-Backbone interact. energy: 0.291 local terms energy: -141.458773 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -41.820 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -507.696397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.696397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.083766 (E_RNA) where: Base-Base interactions energy: -383.924 where: short stacking energy: -142.592 Base-Backbone interact. energy: -1.240 local terms energy: -125.919600 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -36.903 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -474.132680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.132680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.932794 (E_RNA) where: Base-Base interactions energy: -354.011 where: short stacking energy: -128.400 Base-Backbone interact. energy: -0.854 local terms energy: -123.067602 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 3.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -496.757667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.757667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.458427 (E_RNA) where: Base-Base interactions energy: -363.901 where: short stacking energy: -130.853 Base-Backbone interact. energy: -0.920 local terms energy: -133.637692 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -364.599691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.599691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.002966 (E_RNA) where: Base-Base interactions energy: -285.738 where: short stacking energy: -95.460 Base-Backbone interact. energy: 0.261 local terms energy: -100.525516 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -24.845 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: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -603.484616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.484616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.639182 (E_RNA) where: Base-Base interactions energy: -441.503 where: short stacking energy: -169.544 Base-Backbone interact. energy: -0.001 local terms energy: -162.135165 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -594.144831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.144831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.635575 (E_RNA) where: Base-Base interactions energy: -436.660 where: short stacking energy: -165.175 Base-Backbone interact. energy: -0.865 local terms energy: -157.762436 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -52.635 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -586.243517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.243517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.584659 (E_RNA) where: Base-Base interactions energy: -424.827 where: short stacking energy: -154.805 Base-Backbone interact. energy: -0.827 local terms energy: -161.611810 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -583.468066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.468066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.873812 (E_RNA) where: Base-Base interactions energy: -426.015 where: short stacking energy: -163.966 Base-Backbone interact. energy: -0.313 local terms energy: -157.545476 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -536.384494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.384494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.113620 (E_RNA) where: Base-Base interactions energy: -401.902 where: short stacking energy: -147.599 Base-Backbone interact. energy: -0.423 local terms energy: -134.788848 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -536.203755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.203755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.621713 (E_RNA) where: Base-Base interactions energy: -402.707 where: short stacking energy: -151.924 Base-Backbone interact. energy: 0.996 local terms energy: -134.911253 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -520.794632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.794632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.913585 (E_RNA) where: Base-Base interactions energy: -386.878 where: short stacking energy: -135.201 Base-Backbone interact. energy: 0.645 local terms energy: -136.680627 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -41.987 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -499.460832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.460832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.436959 (E_RNA) where: Base-Base interactions energy: -371.898 where: short stacking energy: -130.606 Base-Backbone interact. energy: -0.456 local terms energy: -132.083339 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -38.650 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -472.243446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.243446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.880659 (E_RNA) where: Base-Base interactions energy: -351.983 where: short stacking energy: -134.750 Base-Backbone interact. energy: -0.163 local terms energy: -127.733954 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: 7.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -406.049074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.049074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.523240 (E_RNA) where: Base-Base interactions energy: -301.901 where: short stacking energy: -102.683 Base-Backbone interact. energy: -0.175 local terms energy: -110.446753 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -31.708 Dist. restrs. and SS energy: 6.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -609.617476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.617476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.979693 (E_RNA) where: Base-Base interactions energy: -448.233 where: short stacking energy: -176.013 Base-Backbone interact. energy: -0.041 local terms energy: -161.818138 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -590.210699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.210699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.602414 (E_RNA) where: Base-Base interactions energy: -432.119 where: short stacking energy: -167.841 Base-Backbone interact. energy: -0.015 local terms energy: -158.468444 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -34.501 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -588.458201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.458201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.949811 (E_RNA) where: Base-Base interactions energy: -427.950 where: short stacking energy: -170.400 Base-Backbone interact. energy: -0.003 local terms energy: -160.996696 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -578.764472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.764472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.230436 (E_RNA) where: Base-Base interactions energy: -422.542 where: short stacking energy: -162.569 Base-Backbone interact. energy: -0.405 local terms energy: -156.561652 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -550.206775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.206775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.356855 (E_RNA) where: Base-Base interactions energy: -406.363 where: short stacking energy: -144.145 Base-Backbone interact. energy: -0.581 local terms energy: -143.412811 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -40.484 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -515.361603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.361603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.270210 (E_RNA) where: Base-Base interactions energy: -382.778 where: short stacking energy: -142.153 Base-Backbone interact. energy: 1.065 local terms energy: -134.557328 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -516.980319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.980319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.718844 (E_RNA) where: Base-Base interactions energy: -376.821 where: short stacking energy: -139.970 Base-Backbone interact. energy: 1.924 local terms energy: -143.821219 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -42.307 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -497.249278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.249278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.211086 (E_RNA) where: Base-Base interactions energy: -363.728 where: short stacking energy: -138.884 Base-Backbone interact. energy: -0.621 local terms energy: -136.862129 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 3.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -450.929967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.929967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.930580 (E_RNA) where: Base-Base interactions energy: -337.904 where: short stacking energy: -123.101 Base-Backbone interact. energy: -0.005 local terms energy: -119.022059 where: bonds (distance) C4'-P energy: -8.336 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 6.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -447.113581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.113581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.660593 (E_RNA) where: Base-Base interactions energy: -328.396 where: short stacking energy: -127.436 Base-Backbone interact. energy: -0.738 local terms energy: -122.527116 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -31.873 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -604.367103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.367103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.910985 (E_RNA) where: Base-Base interactions energy: -436.571 where: short stacking energy: -169.584 Base-Backbone interact. energy: -0.280 local terms energy: -168.060801 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -590.894910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.894910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.222671 (E_RNA) where: Base-Base interactions energy: -434.328 where: short stacking energy: -165.010 Base-Backbone interact. energy: -0.000 local terms energy: -156.894645 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -583.091151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.091151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.302276 (E_RNA) where: Base-Base interactions energy: -434.788 where: short stacking energy: -169.109 Base-Backbone interact. energy: -0.001 local terms energy: -148.512627 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -571.717212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.717212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.035208 (E_RNA) where: Base-Base interactions energy: -422.932 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.576 local terms energy: -148.527913 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -522.336012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.336012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.382087 (E_RNA) where: Base-Base interactions energy: -384.056 where: short stacking energy: -140.146 Base-Backbone interact. energy: 0.633 local terms energy: -139.958819 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -548.065123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.065123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.207695 (E_RNA) where: Base-Base interactions energy: -403.383 where: short stacking energy: -144.174 Base-Backbone interact. energy: 1.238 local terms energy: -148.062764 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 2.143 (S_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: 215 Temperature: 1.200000 Total energy: -524.420692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.420692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.996873 (E_RNA) where: Base-Base interactions energy: -393.234 where: short stacking energy: -139.471 Base-Backbone interact. energy: -0.601 local terms energy: -132.161377 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -512.526015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.526015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.074831 (E_RNA) where: Base-Base interactions energy: -384.347 where: short stacking energy: -135.079 Base-Backbone interact. energy: -0.576 local terms energy: -129.152233 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -462.328356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.328356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.464767 (E_RNA) where: Base-Base interactions energy: -356.054 where: short stacking energy: -128.158 Base-Backbone interact. energy: 0.049 local terms energy: -114.460307 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -30.303 Dist. restrs. and SS energy: 8.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -438.302561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.302561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.267239 (E_RNA) where: Base-Base interactions energy: -338.091 where: short stacking energy: -121.673 Base-Backbone interact. energy: -0.440 local terms energy: -106.736096 where: bonds (distance) C4'-P energy: -9.556 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -35.428 Dist. restrs. and SS energy: 6.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -595.731736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.731736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.232475 (E_RNA) where: Base-Base interactions energy: -428.093 where: short stacking energy: -160.214 Base-Backbone interact. energy: -0.001 local terms energy: -168.138364 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -37.317 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -587.876518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.876518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.299392 (E_RNA) where: Base-Base interactions energy: -426.244 where: short stacking energy: -165.617 Base-Backbone interact. energy: -0.009 local terms energy: -162.046788 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -583.023928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.023928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.590043 (E_RNA) where: Base-Base interactions energy: -431.568 where: short stacking energy: -164.551 Base-Backbone interact. energy: -0.002 local terms energy: -152.020107 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -585.463348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.463348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.583415 (E_RNA) where: Base-Base interactions energy: -431.907 where: short stacking energy: -164.500 Base-Backbone interact. energy: -0.041 local terms energy: -153.635447 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -540.819516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.819516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.435998 (E_RNA) where: Base-Base interactions energy: -402.492 where: short stacking energy: -149.454 Base-Backbone interact. energy: 3.028 local terms energy: -141.971959 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -43.265 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -522.804017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.804017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.641441 (E_RNA) where: Base-Base interactions energy: -394.212 where: short stacking energy: -144.469 Base-Backbone interact. energy: 0.133 local terms energy: -133.562900 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -40.115 Dist. restrs. and SS energy: 4.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -504.912457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.912457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.746926 (E_RNA) where: Base-Base interactions energy: -373.379 where: short stacking energy: -128.697 Base-Backbone interact. energy: 0.610 local terms energy: -134.977451 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -35.219 Dist. restrs. and SS energy: 2.834 (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: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -494.355841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.355841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.303229 (E_RNA) where: Base-Base interactions energy: -379.583 where: short stacking energy: -145.812 Base-Backbone interact. energy: -0.950 local terms energy: -116.770100 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -33.709 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -446.639177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.639177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.026675 (E_RNA) where: Base-Base interactions energy: -324.808 where: short stacking energy: -113.509 Base-Backbone interact. energy: 0.706 local terms energy: -126.924435 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -34.433 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -448.423154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.423154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.791898 (E_RNA) where: Base-Base interactions energy: -333.472 where: short stacking energy: -118.745 Base-Backbone interact. energy: -0.227 local terms energy: -120.093405 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -604.461763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.461763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.796027 (E_RNA) where: Base-Base interactions energy: -435.961 where: short stacking energy: -162.947 Base-Backbone interact. energy: -0.001 local terms energy: -168.834476 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -581.641108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.641108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.491923 (E_RNA) where: Base-Base interactions energy: -427.498 where: short stacking energy: -165.279 Base-Backbone interact. energy: -0.082 local terms energy: -155.740718 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -596.133492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.133492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.622437 (E_RNA) where: Base-Base interactions energy: -432.474 where: short stacking energy: -168.106 Base-Backbone interact. energy: -0.001 local terms energy: -164.146699 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -578.211740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.211740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.397430 (E_RNA) where: Base-Base interactions energy: -423.703 where: short stacking energy: -162.532 Base-Backbone interact. energy: -0.002 local terms energy: -154.692086 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -535.684118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.684118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.915909 (E_RNA) where: Base-Base interactions energy: -404.637 where: short stacking energy: -151.724 Base-Backbone interact. energy: -0.316 local terms energy: -131.535604 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -519.432651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.432651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.797333 (E_RNA) where: Base-Base interactions energy: -396.424 where: short stacking energy: -139.638 Base-Backbone interact. energy: 2.888 local terms energy: -127.261241 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -35.696 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -520.552877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.552877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.819379 (E_RNA) where: Base-Base interactions energy: -384.129 where: short stacking energy: -139.888 Base-Backbone interact. energy: 0.967 local terms energy: -139.657845 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -501.299405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.299405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.858353 (E_RNA) where: Base-Base interactions energy: -368.451 where: short stacking energy: -130.997 Base-Backbone interact. energy: 0.263 local terms energy: -133.670417 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -469.908794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.908794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.418192 (E_RNA) where: Base-Base interactions energy: -347.685 where: short stacking energy: -121.953 Base-Backbone interact. energy: 1.008 local terms energy: -125.742030 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -33.364 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -449.904076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.904076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.559522 (E_RNA) where: Base-Base interactions energy: -327.090 where: short stacking energy: -126.399 Base-Backbone interact. energy: -0.066 local terms energy: -130.404026 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -35.796 Dist. restrs. and SS energy: 7.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -607.430714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.430714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.629140 (E_RNA) where: Base-Base interactions energy: -439.666 where: short stacking energy: -168.833 Base-Backbone interact. energy: -0.575 local terms energy: -167.388710 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -583.548902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.548902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.936765 (E_RNA) where: Base-Base interactions energy: -424.582 where: short stacking energy: -161.851 Base-Backbone interact. energy: -0.059 local terms energy: -161.258892 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.963 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -594.468265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.468265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.586619 (E_RNA) where: Base-Base interactions energy: -432.446 where: short stacking energy: -164.426 Base-Backbone interact. energy: -0.000 local terms energy: -162.140518 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -580.742153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.742153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.846632 (E_RNA) where: Base-Base interactions energy: -429.272 where: short stacking energy: -161.070 Base-Backbone interact. energy: -0.239 local terms energy: -151.336427 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -534.444023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.444023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.100109 (E_RNA) where: Base-Base interactions energy: -390.642 where: short stacking energy: -135.580 Base-Backbone interact. energy: 0.709 local terms energy: -147.166624 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -526.509915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.509915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.075849 (E_RNA) where: Base-Base interactions energy: -385.083 where: short stacking energy: -141.752 Base-Backbone interact. energy: -0.361 local terms energy: -141.631227 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -506.205503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.205503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.792291 (E_RNA) where: Base-Base interactions energy: -374.695 where: short stacking energy: -134.248 Base-Backbone interact. energy: 1.449 local terms energy: -134.546657 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -30.539 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -503.256305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.256305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.132612 (E_RNA) where: Base-Base interactions energy: -380.524 where: short stacking energy: -138.470 Base-Backbone interact. energy: 2.519 local terms energy: -129.127582 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 3.876 (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: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -447.537180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.537180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.009719 (E_RNA) where: Base-Base interactions energy: -335.635 where: short stacking energy: -117.297 Base-Backbone interact. energy: -0.090 local terms energy: -116.285335 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -28.929 Dist. restrs. and SS energy: 4.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -433.790947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.790947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.185364 (E_RNA) where: Base-Base interactions energy: -322.222 where: short stacking energy: -120.747 Base-Backbone interact. energy: -0.135 local terms energy: -116.828030 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -30.846 Dist. restrs. and SS energy: 5.394 (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: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -602.986489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.986489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.514831 (E_RNA) where: Base-Base interactions energy: -444.465 where: short stacking energy: -173.578 Base-Backbone interact. energy: -0.075 local terms energy: -158.974620 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -597.731665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.731665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.180787 (E_RNA) where: Base-Base interactions energy: -440.516 where: short stacking energy: -172.728 Base-Backbone interact. energy: -0.001 local terms energy: -157.663603 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -586.657926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.657926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.803926 (E_RNA) where: Base-Base interactions energy: -430.749 where: short stacking energy: -162.288 Base-Backbone interact. energy: -0.004 local terms energy: -156.137302 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -533.012813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.012813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.548534 (E_RNA) where: Base-Base interactions energy: -392.476 where: short stacking energy: -144.272 Base-Backbone interact. energy: 1.263 local terms energy: -144.335197 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -43.131 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -590.536930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.536930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.918276 (E_RNA) where: Base-Base interactions energy: -426.767 where: short stacking energy: -164.873 Base-Backbone interact. energy: -0.000 local terms energy: -164.151532 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -515.762939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.762939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.832305 (E_RNA) where: Base-Base interactions energy: -387.511 where: short stacking energy: -136.545 Base-Backbone interact. energy: -1.040 local terms energy: -129.555176 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -511.256479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.256479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.633640 (E_RNA) where: Base-Base interactions energy: -383.569 where: short stacking energy: -142.113 Base-Backbone interact. energy: -1.477 local terms energy: -128.588471 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -508.384716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.384716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.546151 (E_RNA) where: Base-Base interactions energy: -386.393 where: short stacking energy: -144.225 Base-Backbone interact. energy: -0.403 local terms energy: -127.750754 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 6.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -476.221923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.221923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.213016 (E_RNA) where: Base-Base interactions energy: -350.124 where: short stacking energy: -120.411 Base-Backbone interact. energy: -0.006 local terms energy: -129.083142 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -34.515 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -444.149596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.149596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.486516 (E_RNA) where: Base-Base interactions energy: -326.557 where: short stacking energy: -118.958 Base-Backbone interact. energy: 0.094 local terms energy: -126.023729 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -35.556 Dist. restrs. and SS energy: 8.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -598.097011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.097011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.255823 (E_RNA) where: Base-Base interactions energy: -435.411 where: short stacking energy: -164.885 Base-Backbone interact. energy: -0.124 local terms energy: -162.720225 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -602.543198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.543198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.022502 (E_RNA) where: Base-Base interactions energy: -431.270 where: short stacking energy: -163.062 Base-Backbone interact. energy: -0.003 local terms energy: -171.748863 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -576.788209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.788209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.187276 (E_RNA) where: Base-Base interactions energy: -425.819 where: short stacking energy: -163.598 Base-Backbone interact. energy: -0.217 local terms energy: -152.944232 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.792 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -526.436565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.436565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.060115 (E_RNA) where: Base-Base interactions energy: -391.414 where: short stacking energy: -149.186 Base-Backbone interact. energy: -0.144 local terms energy: -135.502733 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -580.483869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.483869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.014161 (E_RNA) where: Base-Base interactions energy: -422.337 where: short stacking energy: -157.329 Base-Backbone interact. energy: 3.300 local terms energy: -161.977195 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -510.519548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.519548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.047118 (E_RNA) where: Base-Base interactions energy: -374.932 where: short stacking energy: -140.629 Base-Backbone interact. energy: -1.072 local terms energy: -136.042503 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -500.727121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.727121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.484119 (E_RNA) where: Base-Base interactions energy: -371.530 where: short stacking energy: -138.344 Base-Backbone interact. energy: -0.897 local terms energy: -130.057080 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -504.190083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.190083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.117964 (E_RNA) where: Base-Base interactions energy: -375.478 where: short stacking energy: -130.670 Base-Backbone interact. energy: 1.634 local terms energy: -131.274211 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -457.885673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.885673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.589524 (E_RNA) where: Base-Base interactions energy: -347.567 where: short stacking energy: -120.993 Base-Backbone interact. energy: 1.510 local terms energy: -117.532672 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -29.408 Dist. restrs. and SS energy: 5.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -437.012289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.012289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.938675 (E_RNA) where: Base-Base interactions energy: -327.203 where: short stacking energy: -113.572 Base-Backbone interact. energy: -0.328 local terms energy: -117.407064 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -31.704 Dist. restrs. and SS energy: 7.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -606.865285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.865285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.108395 (E_RNA) where: Base-Base interactions energy: -440.018 where: short stacking energy: -170.181 Base-Backbone interact. energy: -0.001 local terms energy: -167.089172 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -597.150600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.150600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.097363 (E_RNA) where: Base-Base interactions energy: -429.740 where: short stacking energy: -166.317 Base-Backbone interact. energy: -0.002 local terms energy: -168.356190 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -584.318847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.318847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.681580 (E_RNA) where: Base-Base interactions energy: -429.773 where: short stacking energy: -168.565 Base-Backbone interact. energy: -0.001 local terms energy: -155.323877 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -568.153254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.153254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.762354 (E_RNA) where: Base-Base interactions energy: -418.531 where: short stacking energy: -161.781 Base-Backbone interact. energy: -0.009 local terms energy: -150.222170 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -534.845310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.845310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.440061 (E_RNA) where: Base-Base interactions energy: -386.730 where: short stacking energy: -144.752 Base-Backbone interact. energy: -0.159 local terms energy: -150.551404 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -39.501 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -529.794860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.794860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.857036 (E_RNA) where: Base-Base interactions energy: -384.717 where: short stacking energy: -140.948 Base-Backbone interact. energy: -1.598 local terms energy: -144.750856 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -500.349842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.349842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.764048 (E_RNA) where: Base-Base interactions energy: -376.515 where: short stacking energy: -131.527 Base-Backbone interact. energy: -0.085 local terms energy: -125.164724 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -34.779 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -500.133005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.133005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.295568 (E_RNA) where: Base-Base interactions energy: -370.080 where: short stacking energy: -133.631 Base-Backbone interact. energy: -0.408 local terms energy: -132.806801 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -467.064426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.064426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.753604 (E_RNA) where: Base-Base interactions energy: -341.045 where: short stacking energy: -121.202 Base-Backbone interact. energy: 3.029 local terms energy: -132.737707 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -32.731 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -432.602865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.602865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.798980 (E_RNA) where: Base-Base interactions energy: -308.667 where: short stacking energy: -121.925 Base-Backbone interact. energy: -0.366 local terms energy: -128.766527 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: 5.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -604.143241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.143241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.167420 (E_RNA) where: Base-Base interactions energy: -436.243 where: short stacking energy: -163.884 Base-Backbone interact. energy: -0.002 local terms energy: -167.922266 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -52.302 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -596.800107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.800107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.092963 (E_RNA) where: Base-Base interactions energy: -432.839 where: short stacking energy: -167.110 Base-Backbone interact. energy: -0.527 local terms energy: -163.726439 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -587.659229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.659229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.691698 (E_RNA) where: Base-Base interactions energy: -434.925 where: short stacking energy: -166.232 Base-Backbone interact. energy: -0.292 local terms energy: -152.475382 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -580.355196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.355196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.022001 (E_RNA) where: Base-Base interactions energy: -418.965 where: short stacking energy: -162.815 Base-Backbone interact. energy: -0.001 local terms energy: -162.056948 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -520.377965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.377965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.827603 (E_RNA) where: Base-Base interactions energy: -382.191 where: short stacking energy: -138.534 Base-Backbone interact. energy: -1.315 local terms energy: -137.321193 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -519.285063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.285063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.286780 (E_RNA) where: Base-Base interactions energy: -381.954 where: short stacking energy: -141.891 Base-Backbone interact. energy: -0.575 local terms energy: -139.758426 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -515.699972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.699972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.109719 (E_RNA) where: Base-Base interactions energy: -393.111 where: short stacking energy: -145.393 Base-Backbone interact. energy: -0.695 local terms energy: -122.303241 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -510.753530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.753530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.140401 (E_RNA) where: Base-Base interactions energy: -382.509 where: short stacking energy: -142.433 Base-Backbone interact. energy: -1.498 local terms energy: -130.134133 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -39.145 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -470.446284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.446284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.061557 (E_RNA) where: Base-Base interactions energy: -356.406 where: short stacking energy: -126.592 Base-Backbone interact. energy: -0.030 local terms energy: -115.625027 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -34.222 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -439.532548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.532548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.251782 (E_RNA) where: Base-Base interactions energy: -326.461 where: short stacking energy: -122.930 Base-Backbone interact. energy: -0.183 local terms energy: -118.607735 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -31.241 Dist. restrs. and SS energy: 5.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -600.560690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.560690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.719360 (E_RNA) where: Base-Base interactions energy: -445.161 where: short stacking energy: -173.561 Base-Backbone interact. energy: -0.001 local terms energy: -155.558173 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -595.118073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.118073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.336134 (E_RNA) where: Base-Base interactions energy: -429.606 where: short stacking energy: -162.688 Base-Backbone interact. energy: -0.001 local terms energy: -165.729610 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -590.736517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.736517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.132571 (E_RNA) where: Base-Base interactions energy: -430.187 where: short stacking energy: -166.014 Base-Backbone interact. energy: -0.041 local terms energy: -160.904606 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -580.582836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.582836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.767470 (E_RNA) where: Base-Base interactions energy: -429.703 where: short stacking energy: -162.087 Base-Backbone interact. energy: -0.218 local terms energy: -150.846843 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -529.831955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.831955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.382723 (E_RNA) where: Base-Base interactions energy: -399.076 where: short stacking energy: -147.984 Base-Backbone interact. energy: 1.304 local terms energy: -132.739441 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -520.045855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.045855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.591938 (E_RNA) where: Base-Base interactions energy: -382.776 where: short stacking energy: -132.154 Base-Backbone interact. energy: 0.216 local terms energy: -138.031714 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -513.125035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.125035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.461315 (E_RNA) where: Base-Base interactions energy: -387.081 where: short stacking energy: -137.901 Base-Backbone interact. energy: -1.029 local terms energy: -127.351154 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -499.894849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.894849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.589300 (E_RNA) where: Base-Base interactions energy: -367.575 where: short stacking energy: -134.921 Base-Backbone interact. energy: 1.131 local terms energy: -136.144765 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -455.156416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.156416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.582177 (E_RNA) where: Base-Base interactions energy: -336.426 where: short stacking energy: -127.721 Base-Backbone interact. energy: 1.446 local terms energy: -124.601991 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -30.935 Dist. restrs. and SS energy: 4.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -428.986653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.986653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.516228 (E_RNA) where: Base-Base interactions energy: -324.426 where: short stacking energy: -111.644 Base-Backbone interact. energy: -0.078 local terms energy: -110.012144 where: bonds (distance) C4'-P energy: -10.581 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -32.813 Dist. restrs. and SS energy: 5.530 (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: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -603.432248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.432248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.568556 (E_RNA) where: Base-Base interactions energy: -441.877 where: short stacking energy: -167.837 Base-Backbone interact. energy: -0.001 local terms energy: -161.690951 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -591.315585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.315585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.402421 (E_RNA) where: Base-Base interactions energy: -440.047 where: short stacking energy: -169.559 Base-Backbone interact. energy: -0.002 local terms energy: -151.353193 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -586.651177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.651177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.891116 (E_RNA) where: Base-Base interactions energy: -426.922 where: short stacking energy: -163.613 Base-Backbone interact. energy: -0.295 local terms energy: -159.674220 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -580.081247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.081247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.548460 (E_RNA) where: Base-Base interactions energy: -423.519 where: short stacking energy: -159.948 Base-Backbone interact. energy: -0.000 local terms energy: -157.028863 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -537.279076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.279076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.662252 (E_RNA) where: Base-Base interactions energy: -401.891 where: short stacking energy: -148.216 Base-Backbone interact. energy: -0.175 local terms energy: -135.596174 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -42.488 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -525.966554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.966554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.875449 (E_RNA) where: Base-Base interactions energy: -395.988 where: short stacking energy: -145.103 Base-Backbone interact. energy: 2.287 local terms energy: -133.173932 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -40.504 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -515.213040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.213040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.326473 (E_RNA) where: Base-Base interactions energy: -382.658 where: short stacking energy: -144.072 Base-Backbone interact. energy: 0.127 local terms energy: -133.795594 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -502.814699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.814699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.853758 (E_RNA) where: Base-Base interactions energy: -385.550 where: short stacking energy: -139.689 Base-Backbone interact. energy: 4.574 local terms energy: -124.878199 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -449.776262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.776262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.110694 (E_RNA) where: Base-Base interactions energy: -328.891 where: short stacking energy: -117.939 Base-Backbone interact. energy: -0.033 local terms energy: -129.186657 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -34.824 Dist. restrs. and SS energy: 8.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -439.622565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.622565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.939712 (E_RNA) where: Base-Base interactions energy: -323.077 where: short stacking energy: -115.373 Base-Backbone interact. energy: 0.279 local terms energy: -121.141755 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -34.198 Dist. restrs. and SS energy: 4.317 (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: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -589.883606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.883606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.123949 (E_RNA) where: Base-Base interactions energy: -434.847 where: short stacking energy: -168.877 Base-Backbone interact. energy: -0.001 local terms energy: -155.305517 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -591.933352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.933352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.156152 (E_RNA) where: Base-Base interactions energy: -431.097 where: short stacking energy: -166.612 Base-Backbone interact. energy: -0.630 local terms energy: -160.429387 where: bonds (distance) C4'-P energy: -32.191 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -599.713560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.713560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.924772 (E_RNA) where: Base-Base interactions energy: -436.776 where: short stacking energy: -165.006 Base-Backbone interact. energy: -0.486 local terms energy: -162.662264 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -580.138805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.138805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.988479 (E_RNA) where: Base-Base interactions energy: -422.605 where: short stacking energy: -163.329 Base-Backbone interact. energy: -0.201 local terms energy: -158.182616 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -527.809927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.809927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.069707 (E_RNA) where: Base-Base interactions energy: -392.102 where: short stacking energy: -141.717 Base-Backbone interact. energy: -0.308 local terms energy: -135.658880 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -538.159287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.159287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.493666 (E_RNA) where: Base-Base interactions energy: -402.373 where: short stacking energy: -146.759 Base-Backbone interact. energy: -0.982 local terms energy: -135.138848 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -518.666844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.666844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.185621 (E_RNA) where: Base-Base interactions energy: -378.452 where: short stacking energy: -140.882 Base-Backbone interact. energy: 4.834 local terms energy: -148.567587 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -39.067 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -498.263724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.263724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.464840 (E_RNA) where: Base-Base interactions energy: -374.135 where: short stacking energy: -132.495 Base-Backbone interact. energy: 0.648 local terms energy: -128.978322 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -436.954681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.954681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.136345 (E_RNA) where: Base-Base interactions energy: -314.369 where: short stacking energy: -114.597 Base-Backbone interact. energy: -0.012 local terms energy: -126.755276 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -28.525 Dist. restrs. and SS energy: 4.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -428.090671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.090671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.417698 (E_RNA) where: Base-Base interactions energy: -328.532 where: short stacking energy: -107.335 Base-Backbone interact. energy: -0.955 local terms energy: -111.931154 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -24.340 Dist. restrs. and SS energy: 13.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -593.717051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.717051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.321249 (E_RNA) where: Base-Base interactions energy: -432.768 where: short stacking energy: -166.060 Base-Backbone interact. energy: -0.001 local terms energy: -161.552492 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -595.927619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.927619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.316584 (E_RNA) where: Base-Base interactions energy: -431.696 where: short stacking energy: -161.278 Base-Backbone interact. energy: -0.441 local terms energy: -165.326535 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -588.777739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.777739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.934867 (E_RNA) where: Base-Base interactions energy: -433.018 where: short stacking energy: -165.285 Base-Backbone interact. energy: -0.007 local terms energy: -155.909825 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -588.108882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.108882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.610254 (E_RNA) where: Base-Base interactions energy: -420.189 where: short stacking energy: -162.531 Base-Backbone interact. energy: -0.034 local terms energy: -168.387453 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -52.450 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -535.473594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.473594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.888381 (E_RNA) where: Base-Base interactions energy: -385.728 where: short stacking energy: -136.943 Base-Backbone interact. energy: -0.589 local terms energy: -149.571252 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -36.413 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -515.600778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.600778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.074263 (E_RNA) where: Base-Base interactions energy: -380.504 where: short stacking energy: -143.401 Base-Backbone interact. energy: 4.091 local terms energy: -142.661123 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -503.442775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.442775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.881317 (E_RNA) where: Base-Base interactions energy: -368.929 where: short stacking energy: -134.188 Base-Backbone interact. energy: 1.677 local terms energy: -140.629243 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -36.762 Dist. restrs. and SS energy: 4.439 (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: 226 Temperature: 1.250000 Total energy: -501.986054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.986054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.833966 (E_RNA) where: Base-Base interactions energy: -373.015 where: short stacking energy: -141.637 Base-Backbone interact. energy: 0.322 local terms energy: -133.141718 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -39.396 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -451.171046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.171046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.978367 (E_RNA) where: Base-Base interactions energy: -330.581 where: short stacking energy: -126.882 Base-Backbone interact. energy: -0.130 local terms energy: -124.267927 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -32.156 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -441.137430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.137430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.254350 (E_RNA) where: Base-Base interactions energy: -326.021 where: short stacking energy: -102.017 Base-Backbone interact. energy: -0.087 local terms energy: -125.146632 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -33.502 Dist. restrs. and SS energy: 10.117 (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: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -608.627892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.627892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.914600 (E_RNA) where: Base-Base interactions energy: -441.134 where: short stacking energy: -171.879 Base-Backbone interact. energy: -0.000 local terms energy: -167.779945 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -51.825 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -604.153205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.153205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.646036 (E_RNA) where: Base-Base interactions energy: -442.122 where: short stacking energy: -168.475 Base-Backbone interact. energy: -0.149 local terms energy: -162.374896 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -587.873284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.873284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.447633 (E_RNA) where: Base-Base interactions energy: -427.584 where: short stacking energy: -162.435 Base-Backbone interact. energy: -0.294 local terms energy: -160.787743 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -51.805 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -583.513185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.513185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.746492 (E_RNA) where: Base-Base interactions energy: -424.876 where: short stacking energy: -160.698 Base-Backbone interact. energy: -0.004 local terms energy: -158.866371 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -547.915338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.915338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.425589 (E_RNA) where: Base-Base interactions energy: -408.424 where: short stacking energy: -152.025 Base-Backbone interact. energy: -1.015 local terms energy: -138.986066 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -518.190944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.190944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.414294 (E_RNA) where: Base-Base interactions energy: -372.541 where: short stacking energy: -141.448 Base-Backbone interact. energy: -0.453 local terms energy: -146.419614 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -510.765477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.765477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.774743 (E_RNA) where: Base-Base interactions energy: -382.194 where: short stacking energy: -135.659 Base-Backbone interact. energy: -0.555 local terms energy: -129.025558 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -41.363 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -519.954617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.954617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.363593 (E_RNA) where: Base-Base interactions energy: -383.291 where: short stacking energy: -138.425 Base-Backbone interact. energy: 1.631 local terms energy: -139.703596 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -440.204309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.204309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.227989 (E_RNA) where: Base-Base interactions energy: -332.614 where: short stacking energy: -128.502 Base-Backbone interact. energy: 0.746 local terms energy: -113.359973 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -8.354 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 5.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -444.498284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.498284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.491774 (E_RNA) where: Base-Base interactions energy: -331.237 where: short stacking energy: -119.648 Base-Backbone interact. energy: -0.140 local terms energy: -122.115480 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -28.114 Dist. restrs. and SS energy: 8.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -598.725314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.725314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.971971 (E_RNA) where: Base-Base interactions energy: -437.149 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.002 local terms energy: -161.820753 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -600.390020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.390020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.627650 (E_RNA) where: Base-Base interactions energy: -444.162 where: short stacking energy: -168.371 Base-Backbone interact. energy: -0.002 local terms energy: -157.721484 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -578.827281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.827281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.277276 (E_RNA) where: Base-Base interactions energy: -423.932 where: short stacking energy: -156.031 Base-Backbone interact. energy: -0.029 local terms energy: -155.365415 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -578.402822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.402822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.695340 (E_RNA) where: Base-Base interactions energy: -429.617 where: short stacking energy: -155.113 Base-Backbone interact. energy: -0.123 local terms energy: -148.955868 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -537.272088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.272088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.354916 (E_RNA) where: Base-Base interactions energy: -402.489 where: short stacking energy: -149.995 Base-Backbone interact. energy: 0.124 local terms energy: -134.990817 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -517.608399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.608399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.710247 (E_RNA) where: Base-Base interactions energy: -386.320 where: short stacking energy: -142.395 Base-Backbone interact. energy: -0.306 local terms energy: -133.083945 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -521.962654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.962654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.393116 (E_RNA) where: Base-Base interactions energy: -389.791 where: short stacking energy: -137.790 Base-Backbone interact. energy: 0.523 local terms energy: -134.125486 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -499.105657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.105657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.760429 (E_RNA) where: Base-Base interactions energy: -375.497 where: short stacking energy: -129.954 Base-Backbone interact. energy: 1.280 local terms energy: -125.543180 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -41.505 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -431.715049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.715049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.605267 (E_RNA) where: Base-Base interactions energy: -327.115 where: short stacking energy: -120.906 Base-Backbone interact. energy: 4.334 local terms energy: -112.824156 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -7.304 tors. eta vs tors. theta energy: -32.132 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -431.796109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.796109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.194337 (E_RNA) where: Base-Base interactions energy: -320.198 where: short stacking energy: -121.058 Base-Backbone interact. energy: -0.291 local terms energy: -123.705121 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -28.729 Dist. restrs. and SS energy: 12.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -601.690535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.690535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.011372 (E_RNA) where: Base-Base interactions energy: -440.818 where: short stacking energy: -165.821 Base-Backbone interact. energy: -0.041 local terms energy: -161.152197 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -601.884682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.884682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.139316 (E_RNA) where: Base-Base interactions energy: -432.242 where: short stacking energy: -168.799 Base-Backbone interact. energy: -0.001 local terms energy: -169.896550 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -575.059312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.059312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.223605 (E_RNA) where: Base-Base interactions energy: -422.480 where: short stacking energy: -163.771 Base-Backbone interact. energy: -0.047 local terms energy: -153.059158 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -567.288458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.288458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.537398 (E_RNA) where: Base-Base interactions energy: -413.792 where: short stacking energy: -159.543 Base-Backbone interact. energy: -0.106 local terms energy: -153.640219 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -522.198752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.198752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.060433 (E_RNA) where: Base-Base interactions energy: -391.347 where: short stacking energy: -139.974 Base-Backbone interact. energy: -1.169 local terms energy: -130.544063 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -527.794814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.794814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.927948 (E_RNA) where: Base-Base interactions energy: -386.238 where: short stacking energy: -142.631 Base-Backbone interact. energy: -1.114 local terms energy: -141.575765 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -529.724490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.724490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.452354 (E_RNA) where: Base-Base interactions energy: -389.936 where: short stacking energy: -148.107 Base-Backbone interact. energy: 0.808 local terms energy: -141.324511 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -504.320806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.320806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.892041 (E_RNA) where: Base-Base interactions energy: -385.648 where: short stacking energy: -141.256 Base-Backbone interact. energy: -0.840 local terms energy: -125.176933 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.773 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -430.380185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.380185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.067187 (E_RNA) where: Base-Base interactions energy: -315.328 where: short stacking energy: -106.205 Base-Backbone interact. energy: -0.619 local terms energy: -120.820353 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -32.011 Dist. restrs. and SS energy: 5.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -441.451859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.451859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.643659 (E_RNA) where: Base-Base interactions energy: -337.144 where: short stacking energy: -114.776 Base-Backbone interact. energy: -1.551 local terms energy: -110.948718 where: bonds (distance) C4'-P energy: -11.590 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -31.822 Dist. restrs. and SS energy: 8.192 (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: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -606.394958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.394958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.842784 (E_RNA) where: Base-Base interactions energy: -433.234 where: short stacking energy: -169.633 Base-Backbone interact. energy: -0.008 local terms energy: -173.600596 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -52.733 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -594.954728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.954728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.129163 (E_RNA) where: Base-Base interactions energy: -434.444 where: short stacking energy: -170.227 Base-Backbone interact. energy: -0.003 local terms energy: -160.681767 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -583.307057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.307057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.543193 (E_RNA) where: Base-Base interactions energy: -428.367 where: short stacking energy: -161.236 Base-Backbone interact. energy: -0.001 local terms energy: -156.380117 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -574.118525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.118525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.224231 (E_RNA) where: Base-Base interactions energy: -424.772 where: short stacking energy: -157.644 Base-Backbone interact. energy: -0.000 local terms energy: -149.452211 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -541.527524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.527524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.967608 (E_RNA) where: Base-Base interactions energy: -396.212 where: short stacking energy: -140.786 Base-Backbone interact. energy: 2.296 local terms energy: -148.052021 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -512.418214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.418214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.942518 (E_RNA) where: Base-Base interactions energy: -378.247 where: short stacking energy: -131.573 Base-Backbone interact. energy: -0.140 local terms energy: -134.555244 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -513.115891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.115891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.706950 (E_RNA) where: Base-Base interactions energy: -376.351 where: short stacking energy: -134.565 Base-Backbone interact. energy: -0.688 local terms energy: -138.668326 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 2.591 (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: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -497.183979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.183979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.081738 (E_RNA) where: Base-Base interactions energy: -370.895 where: short stacking energy: -133.785 Base-Backbone interact. energy: -0.883 local terms energy: -127.304348 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -41.814 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -427.094126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.094126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.505688 (E_RNA) where: Base-Base interactions energy: -320.054 where: short stacking energy: -122.094 Base-Backbone interact. energy: -0.610 local terms energy: -111.841519 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -29.226 Dist. restrs. and SS energy: 5.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -412.032373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.032373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.910182 (E_RNA) where: Base-Base interactions energy: -311.066 where: short stacking energy: -99.305 Base-Backbone interact. energy: -0.807 local terms energy: -106.037521 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -5.076 tors. eta vs tors. theta energy: -28.039 Dist. restrs. and SS energy: 5.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -599.136529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.136529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.268603 (E_RNA) where: Base-Base interactions energy: -437.533 where: short stacking energy: -173.901 Base-Backbone interact. energy: -0.087 local terms energy: -162.069532 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -599.450154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.450154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.895288 (E_RNA) where: Base-Base interactions energy: -440.832 where: short stacking energy: -172.099 Base-Backbone interact. energy: -0.002 local terms energy: -159.062067 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -585.991354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.991354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.323361 (E_RNA) where: Base-Base interactions energy: -422.417 where: short stacking energy: -161.412 Base-Backbone interact. energy: -0.123 local terms energy: -163.783356 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -543.186141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.186141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.500152 (E_RNA) where: Base-Base interactions energy: -403.315 where: short stacking energy: -149.186 Base-Backbone interact. energy: 1.667 local terms energy: -141.851993 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -41.715 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -574.345398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.345398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.473446 (E_RNA) where: Base-Base interactions energy: -418.632 where: short stacking energy: -158.243 Base-Backbone interact. energy: -0.001 local terms energy: -155.840809 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -515.280192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.280192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.075007 (E_RNA) where: Base-Base interactions energy: -373.841 where: short stacking energy: -131.738 Base-Backbone interact. energy: -1.469 local terms energy: -141.764670 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -35.501 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -498.377636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.377636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.294072 (E_RNA) where: Base-Base interactions energy: -374.781 where: short stacking energy: -139.455 Base-Backbone interact. energy: -0.270 local terms energy: -125.242469 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -460.851126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.851126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.907571 (E_RNA) where: Base-Base interactions energy: -341.675 where: short stacking energy: -128.663 Base-Backbone interact. energy: -0.062 local terms energy: -124.170179 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -28.479 Dist. restrs. and SS energy: 5.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -485.117147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.117147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.426465 (E_RNA) where: Base-Base interactions energy: -367.241 where: short stacking energy: -127.940 Base-Backbone interact. energy: -0.239 local terms energy: -118.946062 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -36.014 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -405.644370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.644370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.004152 (E_RNA) where: Base-Base interactions energy: -311.529 where: short stacking energy: -119.281 Base-Backbone interact. energy: -0.161 local terms energy: -101.313939 where: bonds (distance) C4'-P energy: -12.628 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -27.764 Dist. restrs. and SS energy: 7.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -608.382448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.382448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.576439 (E_RNA) where: Base-Base interactions energy: -441.169 where: short stacking energy: -167.726 Base-Backbone interact. energy: -0.000 local terms energy: -167.407590 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -589.895584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.895584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.988625 (E_RNA) where: Base-Base interactions energy: -437.709 where: short stacking energy: -164.825 Base-Backbone interact. energy: -0.002 local terms energy: -152.277669 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -595.270836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.270836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.565469 (E_RNA) where: Base-Base interactions energy: -427.963 where: short stacking energy: -166.092 Base-Backbone interact. energy: -0.161 local terms energy: -167.440809 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -545.516981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.516981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.051677 (E_RNA) where: Base-Base interactions energy: -404.068 where: short stacking energy: -144.885 Base-Backbone interact. energy: 0.213 local terms energy: -142.197265 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -579.781071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.781071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.376799 (E_RNA) where: Base-Base interactions energy: -422.519 where: short stacking energy: -157.981 Base-Backbone interact. energy: -0.630 local terms energy: -157.227481 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -514.145546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.145546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.287102 (E_RNA) where: Base-Base interactions energy: -388.749 where: short stacking energy: -133.943 Base-Backbone interact. energy: 3.880 local terms energy: -130.417933 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -496.314423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.314423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.622075 (E_RNA) where: Base-Base interactions energy: -373.977 where: short stacking energy: -137.185 Base-Backbone interact. energy: -0.645 local terms energy: -125.000607 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: 3.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -463.118887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.118887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.478702 (E_RNA) where: Base-Base interactions energy: -352.374 where: short stacking energy: -130.652 Base-Backbone interact. energy: -0.298 local terms energy: -122.805907 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -32.436 Dist. restrs. and SS energy: 12.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -412.335092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.335092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.424655 (E_RNA) where: Base-Base interactions energy: -311.552 where: short stacking energy: -105.858 Base-Backbone interact. energy: 1.277 local terms energy: -111.149847 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -28.931 Dist. restrs. and SS energy: 9.090 (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: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -479.024737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.024737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.755832 (E_RNA) where: Base-Base interactions energy: -343.888 where: short stacking energy: -129.169 Base-Backbone interact. energy: -0.278 local terms energy: -136.589574 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -603.222192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.222192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.428747 (E_RNA) where: Base-Base interactions energy: -431.902 where: short stacking energy: -158.411 Base-Backbone interact. energy: -0.000 local terms energy: -171.526565 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -591.961424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.961424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.548677 (E_RNA) where: Base-Base interactions energy: -433.549 where: short stacking energy: -165.645 Base-Backbone interact. energy: -0.188 local terms energy: -158.811964 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -588.528715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.528715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.884822 (E_RNA) where: Base-Base interactions energy: -432.041 where: short stacking energy: -168.055 Base-Backbone interact. energy: -0.004 local terms energy: -156.840622 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -52.091 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -577.856973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.856973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.126437 (E_RNA) where: Base-Base interactions energy: -421.641 where: short stacking energy: -157.491 Base-Backbone interact. energy: -0.004 local terms energy: -156.481058 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -534.058579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.058579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.666979 (E_RNA) where: Base-Base interactions energy: -388.310 where: short stacking energy: -136.661 Base-Backbone interact. energy: -0.548 local terms energy: -145.808918 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -40.759 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -546.327580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.327580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.536859 (E_RNA) where: Base-Base interactions energy: -402.480 where: short stacking energy: -147.303 Base-Backbone interact. energy: 0.312 local terms energy: -144.369372 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -39.698 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -499.063858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.063858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.169262 (E_RNA) where: Base-Base interactions energy: -378.169 where: short stacking energy: -148.805 Base-Backbone interact. energy: 0.898 local terms energy: -125.898531 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 4.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -420.528500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.528500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.361393 (E_RNA) where: Base-Base interactions energy: -296.648 where: short stacking energy: -102.638 Base-Backbone interact. energy: 0.283 local terms energy: -126.996097 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -30.581 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -418.998332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.998332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.594368 (E_RNA) where: Base-Base interactions energy: -315.447 where: short stacking energy: -115.024 Base-Backbone interact. energy: -0.450 local terms energy: -110.697110 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -33.200 Dist. restrs. and SS energy: 7.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -478.256888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.256888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.357837 (E_RNA) where: Base-Base interactions energy: -355.038 where: short stacking energy: -129.937 Base-Backbone interact. energy: 0.346 local terms energy: -128.666097 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -39.754 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -598.930582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.930582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.951191 (E_RNA) where: Base-Base interactions energy: -437.848 where: short stacking energy: -168.832 Base-Backbone interact. energy: -0.558 local terms energy: -161.545001 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 1.021 (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: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -594.003768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.003768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.306687 (E_RNA) where: Base-Base interactions energy: -430.025 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.001 local terms energy: -166.442777 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.162 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -599.347293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.347293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.574979 (E_RNA) where: Base-Base interactions energy: -435.800 where: short stacking energy: -166.430 Base-Backbone interact. energy: -0.000 local terms energy: -163.774832 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -577.037544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.037544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.209073 (E_RNA) where: Base-Base interactions energy: -432.523 where: short stacking energy: -162.717 Base-Backbone interact. energy: -0.123 local terms energy: -144.562649 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -523.784997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.784997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.374361 (E_RNA) where: Base-Base interactions energy: -404.392 where: short stacking energy: -152.280 Base-Backbone interact. energy: 0.790 local terms energy: -120.771948 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -41.571 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -532.114924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.114924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.541493 (E_RNA) where: Base-Base interactions energy: -401.830 where: short stacking energy: -150.423 Base-Backbone interact. energy: 2.154 local terms energy: -132.866164 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -38.419 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -512.801243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.801243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.547531 (E_RNA) where: Base-Base interactions energy: -390.389 where: short stacking energy: -140.272 Base-Backbone interact. energy: -0.635 local terms energy: -123.523377 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -448.915657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.915657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.578910 (E_RNA) where: Base-Base interactions energy: -339.451 where: short stacking energy: -114.282 Base-Backbone interact. energy: 2.272 local terms energy: -116.399898 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -31.360 Dist. restrs. and SS energy: 4.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -501.602105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.602105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.131724 (E_RNA) where: Base-Base interactions energy: -373.086 where: short stacking energy: -139.434 Base-Backbone interact. energy: -0.389 local terms energy: -134.656624 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -40.383 Dist. restrs. and SS energy: 6.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -416.854311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.854311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.674650 (E_RNA) where: Base-Base interactions energy: -301.738 where: short stacking energy: -116.437 Base-Backbone interact. energy: 0.173 local terms energy: -124.108776 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -31.783 Dist. restrs. and SS energy: 8.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -601.923799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.923799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.157306 (E_RNA) where: Base-Base interactions energy: -435.558 where: short stacking energy: -167.593 Base-Backbone interact. energy: -0.084 local terms energy: -167.217194 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -603.200751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.200751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.354825 (E_RNA) where: Base-Base interactions energy: -436.101 where: short stacking energy: -166.372 Base-Backbone interact. energy: -0.001 local terms energy: -167.253094 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -587.928601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.928601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.386628 (E_RNA) where: Base-Base interactions energy: -434.861 where: short stacking energy: -166.766 Base-Backbone interact. energy: -0.239 local terms energy: -154.016925 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -578.559569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.559569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.085292 (E_RNA) where: Base-Base interactions energy: -416.786 where: short stacking energy: -156.784 Base-Backbone interact. energy: -0.001 local terms energy: -162.298899 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -512.632315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.632315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.516398 (E_RNA) where: Base-Base interactions energy: -370.455 where: short stacking energy: -141.576 Base-Backbone interact. energy: -0.936 local terms energy: -142.125713 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -501.732423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.732423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.340493 (E_RNA) where: Base-Base interactions energy: -376.704 where: short stacking energy: -130.012 Base-Backbone interact. energy: 0.232 local terms energy: -132.868464 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 7.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -513.800608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.800608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.727762 (E_RNA) where: Base-Base interactions energy: -380.750 where: short stacking energy: -136.155 Base-Backbone interact. energy: -0.748 local terms energy: -138.229686 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: 5.927 (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: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -506.112066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.112066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.805555 (E_RNA) where: Base-Base interactions energy: -367.801 where: short stacking energy: -132.471 Base-Backbone interact. energy: -1.084 local terms energy: -138.920171 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -421.498318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.498318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.252451 (E_RNA) where: Base-Base interactions energy: -300.615 where: short stacking energy: -104.952 Base-Backbone interact. energy: -0.684 local terms energy: -125.953825 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -32.630 Dist. restrs. and SS energy: 5.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -430.514038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.514038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.678005 (E_RNA) where: Base-Base interactions energy: -338.194 where: short stacking energy: -121.310 Base-Backbone interact. energy: -0.714 local terms energy: -94.769917 where: bonds (distance) C4'-P energy: -13.136 bonds (distance) P-C4' energy: -11.569 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -30.984 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -606.099230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.099230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.498626 (E_RNA) where: Base-Base interactions energy: -438.191 where: short stacking energy: -170.874 Base-Backbone interact. energy: -0.042 local terms energy: -168.265409 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -52.162 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -593.627016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.627016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.973082 (E_RNA) where: Base-Base interactions energy: -436.428 where: short stacking energy: -164.650 Base-Backbone interact. energy: -0.002 local terms energy: -157.543209 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -573.745224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.745224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.104461 (E_RNA) where: Base-Base interactions energy: -418.070 where: short stacking energy: -157.255 Base-Backbone interact. energy: -0.004 local terms energy: -156.030252 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -582.385559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.385559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.546466 (E_RNA) where: Base-Base interactions energy: -423.709 where: short stacking energy: -157.759 Base-Backbone interact. energy: -0.009 local terms energy: -158.828769 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -508.075396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.075396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.971522 (E_RNA) where: Base-Base interactions energy: -369.664 where: short stacking energy: -127.161 Base-Backbone interact. energy: -0.262 local terms energy: -141.046122 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -36.051 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -533.758408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.758408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.124128 (E_RNA) where: Base-Base interactions energy: -397.142 where: short stacking energy: -142.154 Base-Backbone interact. energy: -1.475 local terms energy: -136.507407 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -525.499029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.499029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.882282 (E_RNA) where: Base-Base interactions energy: -387.155 where: short stacking energy: -141.388 Base-Backbone interact. energy: -0.542 local terms energy: -138.185754 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -505.762061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.762061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.428829 (E_RNA) where: Base-Base interactions energy: -364.297 where: short stacking energy: -131.490 Base-Backbone interact. energy: 1.348 local terms energy: -146.480035 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -39.442 Dist. restrs. and SS energy: 3.667 (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: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -433.288325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.288325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.532403 (E_RNA) where: Base-Base interactions energy: -329.609 where: short stacking energy: -126.219 Base-Backbone interact. energy: 1.898 local terms energy: -115.820585 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -30.418 Dist. restrs. and SS energy: 10.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -405.646349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.646349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.868695 (E_RNA) where: Base-Base interactions energy: -299.997 where: short stacking energy: -103.558 Base-Backbone interact. energy: -0.728 local terms energy: -113.143762 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -26.501 Dist. restrs. and SS energy: 8.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -598.480289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.480289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.705813 (E_RNA) where: Base-Base interactions energy: -436.265 where: short stacking energy: -166.492 Base-Backbone interact. energy: -0.004 local terms energy: -162.437420 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -585.405483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.405483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.833053 (E_RNA) where: Base-Base interactions energy: -424.185 where: short stacking energy: -156.984 Base-Backbone interact. energy: -0.078 local terms energy: -161.569642 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -598.935688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.935688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.222618 (E_RNA) where: Base-Base interactions energy: -426.379 where: short stacking energy: -162.708 Base-Backbone interact. energy: -0.002 local terms energy: -172.841963 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -579.132744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.132744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.483117 (E_RNA) where: Base-Base interactions energy: -417.537 where: short stacking energy: -158.584 Base-Backbone interact. energy: -0.003 local terms energy: -163.706947 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.764 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -530.473938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.473938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.724113 (E_RNA) where: Base-Base interactions energy: -391.002 where: short stacking energy: -141.329 Base-Backbone interact. energy: -0.167 local terms energy: -139.555480 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -40.755 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -517.996257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.996257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.625840 (E_RNA) where: Base-Base interactions energy: -380.201 where: short stacking energy: -132.495 Base-Backbone interact. energy: -0.313 local terms energy: -138.111361 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -519.966533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.966533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.188792 (E_RNA) where: Base-Base interactions energy: -391.022 where: short stacking energy: -136.587 Base-Backbone interact. energy: -0.812 local terms energy: -129.354370 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -436.299847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.299847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.234312 (E_RNA) where: Base-Base interactions energy: -325.946 where: short stacking energy: -122.766 Base-Backbone interact. energy: -0.775 local terms energy: -117.513133 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -30.257 Dist. restrs. and SS energy: 7.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -468.768347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.768347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.744824 (E_RNA) where: Base-Base interactions energy: -358.534 where: short stacking energy: -120.334 Base-Backbone interact. energy: 0.522 local terms energy: -112.733306 where: bonds (distance) C4'-P energy: -11.968 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -34.458 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -406.855029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.855029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.223334 (E_RNA) where: Base-Base interactions energy: -306.264 where: short stacking energy: -110.230 Base-Backbone interact. energy: -0.109 local terms energy: -108.850159 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -24.916 Dist. restrs. and SS energy: 8.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -605.595196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.595196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.877079 (E_RNA) where: Base-Base interactions energy: -439.767 where: short stacking energy: -168.196 Base-Backbone interact. energy: -0.020 local terms energy: -166.090058 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -596.913821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.913821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.154882 (E_RNA) where: Base-Base interactions energy: -446.591 where: short stacking energy: -173.588 Base-Backbone interact. energy: -0.157 local terms energy: -150.406699 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -52.576 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -592.120431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.120431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.470704 (E_RNA) where: Base-Base interactions energy: -428.682 where: short stacking energy: -164.639 Base-Backbone interact. energy: -0.217 local terms energy: -163.571595 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -576.228220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.228220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.394926 (E_RNA) where: Base-Base interactions energy: -421.660 where: short stacking energy: -157.972 Base-Backbone interact. energy: -0.002 local terms energy: -156.061016 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -536.749071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.749071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.436624 (E_RNA) where: Base-Base interactions energy: -396.065 where: short stacking energy: -144.107 Base-Backbone interact. energy: -0.221 local terms energy: -141.149871 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -533.305436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.305436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.830754 (E_RNA) where: Base-Base interactions energy: -407.675 where: short stacking energy: -146.920 Base-Backbone interact. energy: -0.682 local terms energy: -125.473460 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -521.604351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.604351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.846356 (E_RNA) where: Base-Base interactions energy: -394.921 where: short stacking energy: -150.103 Base-Backbone interact. energy: 0.579 local terms energy: -127.504572 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -36.413 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -431.062507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.062507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.586003 (E_RNA) where: Base-Base interactions energy: -314.004 where: short stacking energy: -110.237 Base-Backbone interact. energy: -1.242 local terms energy: -117.340829 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -30.140 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -469.915631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.915631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.718677 (E_RNA) where: Base-Base interactions energy: -348.046 where: short stacking energy: -128.398 Base-Backbone interact. energy: -1.786 local terms energy: -120.886954 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -31.142 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -396.872564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.872564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.564380 (E_RNA) where: Base-Base interactions energy: -297.557 where: short stacking energy: -116.013 Base-Backbone interact. energy: 5.167 local terms energy: -116.174299 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -31.323 Dist. restrs. and SS energy: 11.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -599.398271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.398271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.683388 (E_RNA) where: Base-Base interactions energy: -438.930 where: short stacking energy: -166.346 Base-Backbone interact. energy: -0.001 local terms energy: -160.752118 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -600.043766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.043766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.500083 (E_RNA) where: Base-Base interactions energy: -428.525 where: short stacking energy: -165.336 Base-Backbone interact. energy: -0.004 local terms energy: -171.971519 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -587.640227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.640227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.903714 (E_RNA) where: Base-Base interactions energy: -438.292 where: short stacking energy: -164.963 Base-Backbone interact. energy: -0.002 local terms energy: -149.609604 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -572.767139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.767139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.889857 (E_RNA) where: Base-Base interactions energy: -423.651 where: short stacking energy: -167.505 Base-Backbone interact. energy: -0.100 local terms energy: -149.623161 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -532.964955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.964955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.315466 (E_RNA) where: Base-Base interactions energy: -399.659 where: short stacking energy: -143.837 Base-Backbone interact. energy: 1.243 local terms energy: -136.899024 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -42.488 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -535.647377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.647377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.885289 (E_RNA) where: Base-Base interactions energy: -397.594 where: short stacking energy: -142.713 Base-Backbone interact. energy: -0.898 local terms energy: -137.393009 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -526.981961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.981961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.062561 (E_RNA) where: Base-Base interactions energy: -396.441 where: short stacking energy: -149.305 Base-Backbone interact. energy: -0.892 local terms energy: -137.728821 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -40.382 Dist. restrs. and SS energy: 8.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -497.322739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.322739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.292281 (E_RNA) where: Base-Base interactions energy: -375.743 where: short stacking energy: -133.290 Base-Backbone interact. energy: -0.852 local terms energy: -121.697477 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -427.471240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.471240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.445480 (E_RNA) where: Base-Base interactions energy: -315.697 where: short stacking energy: -115.678 Base-Backbone interact. energy: 0.940 local terms energy: -119.688450 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -25.766 Dist. restrs. and SS energy: 6.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -397.727240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.727240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.782606 (E_RNA) where: Base-Base interactions energy: -294.996 where: short stacking energy: -102.634 Base-Backbone interact. energy: -0.421 local terms energy: -109.365622 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -4.613 tors. eta vs tors. theta energy: -28.153 Dist. restrs. and SS energy: 7.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -604.430079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.430079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.801683 (E_RNA) where: Base-Base interactions energy: -441.220 where: short stacking energy: -166.807 Base-Backbone interact. energy: -0.001 local terms energy: -164.154121 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -596.539699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.539699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.921501 (E_RNA) where: Base-Base interactions energy: -437.249 where: short stacking energy: -169.584 Base-Backbone interact. energy: -0.008 local terms energy: -159.664576 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -581.515259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.515259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.650313 (E_RNA) where: Base-Base interactions energy: -436.042 where: short stacking energy: -162.472 Base-Backbone interact. energy: -0.003 local terms energy: -145.605223 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -45.395 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -578.923066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.923066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.327231 (E_RNA) where: Base-Base interactions energy: -429.804 where: short stacking energy: -165.137 Base-Backbone interact. energy: -0.157 local terms energy: -149.366269 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -550.624156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.624156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.937770 (E_RNA) where: Base-Base interactions energy: -404.863 where: short stacking energy: -150.228 Base-Backbone interact. energy: 1.661 local terms energy: -147.735260 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -509.734701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.734701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.472277 (E_RNA) where: Base-Base interactions energy: -379.013 where: short stacking energy: -139.776 Base-Backbone interact. energy: -0.479 local terms energy: -131.980271 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -513.394202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.394202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.613707 (E_RNA) where: Base-Base interactions energy: -376.783 where: short stacking energy: -135.128 Base-Backbone interact. energy: -0.428 local terms energy: -139.402736 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -512.166331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.166331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.721694 (E_RNA) where: Base-Base interactions energy: -382.807 where: short stacking energy: -138.190 Base-Backbone interact. energy: 0.595 local terms energy: -130.509746 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -40.290 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -415.392030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.392030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.408717 (E_RNA) where: Base-Base interactions energy: -310.538 where: short stacking energy: -106.041 Base-Backbone interact. energy: 1.783 local terms energy: -111.653618 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: -25.002 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -389.401838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.401838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.885061 (E_RNA) where: Base-Base interactions energy: -301.877 where: short stacking energy: -97.000 Base-Backbone interact. energy: -0.920 local terms energy: -99.087893 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -19.602 Dist. restrs. and SS energy: 12.483 (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: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -594.365816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.365816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.598051 (E_RNA) where: Base-Base interactions energy: -432.256 where: short stacking energy: -168.290 Base-Backbone interact. energy: -0.002 local terms energy: -162.532739 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -587.662171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.662171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.680344 (E_RNA) where: Base-Base interactions energy: -435.650 where: short stacking energy: -164.257 Base-Backbone interact. energy: -0.018 local terms energy: -154.401363 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.388 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -587.221363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.221363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.684437 (E_RNA) where: Base-Base interactions energy: -437.634 where: short stacking energy: -167.781 Base-Backbone interact. energy: -0.158 local terms energy: -149.892479 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -575.110296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.110296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.436914 (E_RNA) where: Base-Base interactions energy: -423.976 where: short stacking energy: -156.482 Base-Backbone interact. energy: -0.002 local terms energy: -151.458525 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -538.135593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.135593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.852016 (E_RNA) where: Base-Base interactions energy: -393.482 where: short stacking energy: -138.331 Base-Backbone interact. energy: -0.803 local terms energy: -144.566881 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -518.928157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.928157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.804628 (E_RNA) where: Base-Base interactions energy: -389.536 where: short stacking energy: -141.407 Base-Backbone interact. energy: -0.083 local terms energy: -135.185966 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: 5.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -528.564047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.564047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.383692 (E_RNA) where: Base-Base interactions energy: -400.903 where: short stacking energy: -151.610 Base-Backbone interact. energy: 2.542 local terms energy: -131.022126 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -42.761 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -516.947253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.947253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.169999 (E_RNA) where: Base-Base interactions energy: -387.369 where: short stacking energy: -139.434 Base-Backbone interact. energy: 1.169 local terms energy: -130.969916 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -42.508 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -408.398696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.398696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.831544 (E_RNA) where: Base-Base interactions energy: -304.769 where: short stacking energy: -96.829 Base-Backbone interact. energy: 0.150 local terms energy: -110.212806 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -27.219 Dist. restrs. and SS energy: 6.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -372.752609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.752609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.180399 (E_RNA) where: Base-Base interactions energy: -288.444 where: short stacking energy: -96.629 Base-Backbone interact. energy: 0.475 local terms energy: -92.210941 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -22.441 Dist. restrs. and SS energy: 7.428 (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: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -605.519199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.519199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.582911 (E_RNA) where: Base-Base interactions energy: -438.319 where: short stacking energy: -172.606 Base-Backbone interact. energy: -0.004 local terms energy: -167.260625 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -590.936300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.936300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.261615 (E_RNA) where: Base-Base interactions energy: -440.432 where: short stacking energy: -165.160 Base-Backbone interact. energy: -0.005 local terms energy: -151.118591 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -585.255996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.255996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.822684 (E_RNA) where: Base-Base interactions energy: -434.699 where: short stacking energy: -169.160 Base-Backbone interact. energy: -0.041 local terms energy: -151.082569 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -587.774383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.774383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.343603 (E_RNA) where: Base-Base interactions energy: -431.844 where: short stacking energy: -168.295 Base-Backbone interact. energy: -0.001 local terms energy: -156.498355 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -540.264273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.264273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.728650 (E_RNA) where: Base-Base interactions energy: -399.602 where: short stacking energy: -144.859 Base-Backbone interact. energy: -1.459 local terms energy: -139.668195 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -529.607393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.607393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.173406 (E_RNA) where: Base-Base interactions energy: -391.489 where: short stacking energy: -142.356 Base-Backbone interact. energy: -0.537 local terms energy: -138.147300 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -514.832712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.832712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.888987 (E_RNA) where: Base-Base interactions energy: -386.029 where: short stacking energy: -140.733 Base-Backbone interact. energy: 1.042 local terms energy: -130.901879 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -518.001972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.001972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.346025 (E_RNA) where: Base-Base interactions energy: -382.800 where: short stacking energy: -137.879 Base-Backbone interact. energy: -1.468 local terms energy: -138.077934 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 4.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -414.708007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.708007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.823178 (E_RNA) where: Base-Base interactions energy: -300.524 where: short stacking energy: -109.321 Base-Backbone interact. energy: -2.042 local terms energy: -119.257815 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -26.344 Dist. restrs. and SS energy: 7.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -388.834111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.834111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.915396 (E_RNA) where: Base-Base interactions energy: -296.187 where: short stacking energy: -112.555 Base-Backbone interact. energy: -1.903 local terms energy: -102.825834 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -23.636 Dist. restrs. and SS energy: 12.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -593.641982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.641982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.967183 (E_RNA) where: Base-Base interactions energy: -433.715 where: short stacking energy: -169.068 Base-Backbone interact. energy: -0.129 local terms energy: -161.752562 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.629 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -601.535697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.535697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.725503 (E_RNA) where: Base-Base interactions energy: -438.546 where: short stacking energy: -164.699 Base-Backbone interact. energy: -0.000 local terms energy: -163.178996 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -589.780965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.780965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.288515 (E_RNA) where: Base-Base interactions energy: -433.423 where: short stacking energy: -163.300 Base-Backbone interact. energy: -0.004 local terms energy: -159.207033 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.346 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -581.713388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.713388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.276738 (E_RNA) where: Base-Base interactions energy: -424.328 where: short stacking energy: -164.352 Base-Backbone interact. energy: -0.001 local terms energy: -157.947651 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -528.900798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.900798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.403209 (E_RNA) where: Base-Base interactions energy: -398.106 where: short stacking energy: -148.265 Base-Backbone interact. energy: 1.442 local terms energy: -132.739883 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -38.926 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -534.632644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.632644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.293720 (E_RNA) where: Base-Base interactions energy: -392.596 where: short stacking energy: -140.939 Base-Backbone interact. energy: 1.883 local terms energy: -144.580398 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -511.226372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.226372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.996087 (E_RNA) where: Base-Base interactions energy: -378.705 where: short stacking energy: -137.496 Base-Backbone interact. energy: 0.661 local terms energy: -137.952409 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 4.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -518.996878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.996878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.660759 (E_RNA) where: Base-Base interactions energy: -388.147 where: short stacking energy: -134.729 Base-Backbone interact. energy: -0.789 local terms energy: -130.724330 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -406.282441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.282441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.337121 (E_RNA) where: Base-Base interactions energy: -294.025 where: short stacking energy: -86.636 Base-Backbone interact. energy: 0.224 local terms energy: -118.535742 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -26.911 Dist. restrs. and SS energy: 6.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -380.438247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.438247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.184108 (E_RNA) where: Base-Base interactions energy: -273.022 where: short stacking energy: -92.741 Base-Backbone interact. energy: -0.428 local terms energy: -120.733244 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -25.944 Dist. restrs. and SS energy: 13.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -604.036714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.036714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.460952 (E_RNA) where: Base-Base interactions energy: -430.557 where: short stacking energy: -168.685 Base-Backbone interact. energy: -0.001 local terms energy: -173.932062 where: bonds (distance) C4'-P energy: -33.507 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -598.625714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.625714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.936997 (E_RNA) where: Base-Base interactions energy: -428.504 where: short stacking energy: -161.170 Base-Backbone interact. energy: -0.150 local terms energy: -170.282401 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -52.763 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -576.800276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.800276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.345949 (E_RNA) where: Base-Base interactions energy: -419.524 where: short stacking energy: -157.948 Base-Backbone interact. energy: -0.043 local terms energy: -157.778868 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -593.931203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.931203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.038221 (E_RNA) where: Base-Base interactions energy: -435.295 where: short stacking energy: -164.462 Base-Backbone interact. energy: -0.619 local terms energy: -158.125042 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -540.674212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.674212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.832999 (E_RNA) where: Base-Base interactions energy: -409.047 where: short stacking energy: -141.498 Base-Backbone interact. energy: 3.312 local terms energy: -136.098342 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -535.451262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.451262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.809078 (E_RNA) where: Base-Base interactions energy: -386.454 where: short stacking energy: -134.198 Base-Backbone interact. energy: 0.575 local terms energy: -149.930352 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -516.398616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.398616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.565666 (E_RNA) where: Base-Base interactions energy: -379.453 where: short stacking energy: -143.788 Base-Backbone interact. energy: -1.035 local terms energy: -139.077985 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -39.054 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -506.661738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.661738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.626771 (E_RNA) where: Base-Base interactions energy: -390.844 where: short stacking energy: -142.625 Base-Backbone interact. energy: 1.391 local terms energy: -119.173567 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -36.509 Dist. restrs. and SS energy: 1.965 (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: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -395.422730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.422730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.570006 (E_RNA) where: Base-Base interactions energy: -287.667 where: short stacking energy: -110.423 Base-Backbone interact. energy: -0.152 local terms energy: -120.750739 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -28.469 Dist. restrs. and SS energy: 13.147 (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: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -396.857406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.857406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.048480 (E_RNA) where: Base-Base interactions energy: -298.625 where: short stacking energy: -95.655 Base-Backbone interact. energy: -0.044 local terms energy: -109.934669 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -24.157 Dist. restrs. and SS energy: 11.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -610.720186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.720186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.909131 (E_RNA) where: Base-Base interactions energy: -442.896 where: short stacking energy: -171.744 Base-Backbone interact. energy: -0.001 local terms energy: -168.012529 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -52.292 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -594.465190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.465190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.744700 (E_RNA) where: Base-Base interactions energy: -439.692 where: short stacking energy: -165.053 Base-Backbone interact. energy: -0.003 local terms energy: -155.049810 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -593.056136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.056136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.682674 (E_RNA) where: Base-Base interactions energy: -422.913 where: short stacking energy: -163.827 Base-Backbone interact. energy: -0.045 local terms energy: -170.725046 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -587.430431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.430431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.861445 (E_RNA) where: Base-Base interactions energy: -428.580 where: short stacking energy: -164.441 Base-Backbone interact. energy: -0.005 local terms energy: -159.980306 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -542.189534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.189534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.758021 (E_RNA) where: Base-Base interactions energy: -400.820 where: short stacking energy: -151.731 Base-Backbone interact. energy: 2.285 local terms energy: -145.743018 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -40.420 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -530.162045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.162045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.057022 (E_RNA) where: Base-Base interactions energy: -398.158 where: short stacking energy: -142.878 Base-Backbone interact. energy: -1.414 local terms energy: -134.485017 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -524.043499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.043499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.449921 (E_RNA) where: Base-Base interactions energy: -382.475 where: short stacking energy: -133.289 Base-Backbone interact. energy: 0.232 local terms energy: -142.206539 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -503.510078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.510078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.758376 (E_RNA) where: Base-Base interactions energy: -367.254 where: short stacking energy: -137.764 Base-Backbone interact. energy: -1.503 local terms energy: -137.001166 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -37.859 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -390.377799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.377799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.422765 (E_RNA) where: Base-Base interactions energy: -281.794 where: short stacking energy: -106.655 Base-Backbone interact. energy: -0.065 local terms energy: -120.564369 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -24.027 Dist. restrs. and SS energy: 12.045 (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: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -388.307010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.307010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.150378 (E_RNA) where: Base-Base interactions energy: -290.418 where: short stacking energy: -103.361 Base-Backbone interact. energy: 0.254 local terms energy: -106.144035 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -29.890 Dist. restrs. and SS energy: 7.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -606.200355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.200355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.521019 (E_RNA) where: Base-Base interactions energy: -439.500 where: short stacking energy: -170.061 Base-Backbone interact. energy: -0.240 local terms energy: -166.781106 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -593.501657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.501657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.755115 (E_RNA) where: Base-Base interactions energy: -424.662 where: short stacking energy: -162.198 Base-Backbone interact. energy: -0.157 local terms energy: -168.936592 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -586.261852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.261852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.442640 (E_RNA) where: Base-Base interactions energy: -424.063 where: short stacking energy: -160.607 Base-Backbone interact. energy: -0.003 local terms energy: -163.943591 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.567 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -593.631407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.631407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.130782 (E_RNA) where: Base-Base interactions energy: -429.445 where: short stacking energy: -166.210 Base-Backbone interact. energy: -0.002 local terms energy: -164.683975 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -530.817935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.817935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.223742 (E_RNA) where: Base-Base interactions energy: -392.453 where: short stacking energy: -149.809 Base-Backbone interact. energy: 1.791 local terms energy: -140.561472 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -528.910845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.910845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.341447 (E_RNA) where: Base-Base interactions energy: -393.464 where: short stacking energy: -145.266 Base-Backbone interact. energy: 1.253 local terms energy: -140.002837 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -40.429 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.873 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -513.323955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.323955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.217137 (E_RNA) where: Base-Base interactions energy: -376.446 where: short stacking energy: -138.543 Base-Backbone interact. energy: -0.770 local terms energy: -139.001832 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 2.893 (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: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -503.723052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.723052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.018227 (E_RNA) where: Base-Base interactions energy: -386.595 where: short stacking energy: -144.895 Base-Backbone interact. energy: 1.625 local terms energy: -123.048174 where: bonds (distance) C4'-P energy: -11.646 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -33.032 Dist. restrs. and SS energy: 4.295 (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: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -406.535785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.535785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.487463 (E_RNA) where: Base-Base interactions energy: -308.997 where: short stacking energy: -104.696 Base-Backbone interact. energy: 0.123 local terms energy: -111.635482 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -17.324 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -27.830 Dist. restrs. and SS energy: 13.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -392.859838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.859838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.099789 (E_RNA) where: Base-Base interactions energy: -291.607 where: short stacking energy: -111.087 Base-Backbone interact. energy: -0.320 local terms energy: -109.172725 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -25.615 Dist. restrs. and SS energy: 8.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -602.455012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.455012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.490896 (E_RNA) where: Base-Base interactions energy: -443.232 where: short stacking energy: -162.696 Base-Backbone interact. energy: -0.002 local terms energy: -159.256303 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -52.293 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -591.734784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.734784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.243991 (E_RNA) where: Base-Base interactions energy: -427.799 where: short stacking energy: -167.907 Base-Backbone interact. energy: 0.070 local terms energy: -164.514107 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -584.817227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.817227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.403433 (E_RNA) where: Base-Base interactions energy: -431.093 where: short stacking energy: -163.861 Base-Backbone interact. energy: -0.009 local terms energy: -154.301992 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -590.539948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.539948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.815607 (E_RNA) where: Base-Base interactions energy: -433.105 where: short stacking energy: -166.462 Base-Backbone interact. energy: -0.239 local terms energy: -157.471929 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -52.174 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -529.934429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.934429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.711540 (E_RNA) where: Base-Base interactions energy: -391.510 where: short stacking energy: -146.444 Base-Backbone interact. energy: -0.749 local terms energy: -138.452498 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -518.713805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.713805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.378832 (E_RNA) where: Base-Base interactions energy: -377.292 where: short stacking energy: -136.299 Base-Backbone interact. energy: 1.202 local terms energy: -144.289124 where: bonds (distance) C4'-P energy: -32.978 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -38.253 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -508.377601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.377601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.253840 (E_RNA) where: Base-Base interactions energy: -378.272 where: short stacking energy: -134.916 Base-Backbone interact. energy: 12.341 local terms energy: -144.424033 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -519.097012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.097012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.616108 (E_RNA) where: Base-Base interactions energy: -384.574 where: short stacking energy: -136.868 Base-Backbone interact. energy: -1.956 local terms energy: -133.086013 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -405.333185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.333185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.332025 (E_RNA) where: Base-Base interactions energy: -320.438 where: short stacking energy: -115.954 Base-Backbone interact. energy: 0.731 local terms energy: -99.263626 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -12.446 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -26.013 Dist. restrs. and SS energy: 10.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.639 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -382.515111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.515111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.249658 (E_RNA) where: Base-Base interactions energy: -285.392 where: short stacking energy: -100.601 Base-Backbone interact. energy: -0.693 local terms energy: -104.164803 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -22.643 Dist. restrs. and SS energy: 7.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -598.646441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.646441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.103913 (E_RNA) where: Base-Base interactions energy: -435.500 where: short stacking energy: -167.024 Base-Backbone interact. energy: -0.001 local terms energy: -163.605230 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -596.428474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.428474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.796453 (E_RNA) where: Base-Base interactions energy: -434.355 where: short stacking energy: -162.414 Base-Backbone interact. energy: -0.001 local terms energy: -162.440487 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -598.230283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.230283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.825900 (E_RNA) where: Base-Base interactions energy: -437.931 where: short stacking energy: -167.002 Base-Backbone interact. energy: -0.126 local terms energy: -161.322935 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -582.162042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.162042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.349301 (E_RNA) where: Base-Base interactions energy: -432.037 where: short stacking energy: -165.210 Base-Backbone interact. energy: -0.041 local terms energy: -150.270428 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -51.736 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -535.122928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.122928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.885123 (E_RNA) where: Base-Base interactions energy: -386.774 where: short stacking energy: -137.092 Base-Backbone interact. energy: 0.886 local terms energy: -151.996790 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 2.762 (S_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: 248 Temperature: 1.150000 Total energy: -521.314168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.314168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.940260 (E_RNA) where: Base-Base interactions energy: -386.543 where: short stacking energy: -141.862 Base-Backbone interact. energy: 0.568 local terms energy: -136.965629 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -40.708 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -520.955603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.955603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.159705 (E_RNA) where: Base-Base interactions energy: -394.501 where: short stacking energy: -141.579 Base-Backbone interact. energy: 1.622 local terms energy: -129.280376 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -513.120321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.120321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.786795 (E_RNA) where: Base-Base interactions energy: -383.052 where: short stacking energy: -138.705 Base-Backbone interact. energy: 2.202 local terms energy: -132.936530 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -39.621 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -383.401225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.401225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.303289 (E_RNA) where: Base-Base interactions energy: -280.866 where: short stacking energy: -95.235 Base-Backbone interact. energy: -0.416 local terms energy: -112.021400 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -27.648 Dist. restrs. and SS energy: 9.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -404.302209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.302209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.144851 (E_RNA) where: Base-Base interactions energy: -310.238 where: short stacking energy: -109.594 Base-Backbone interact. energy: -0.320 local terms energy: -103.372100 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -28.169 Dist. restrs. and SS energy: 8.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -599.864044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.864044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.038151 (E_RNA) where: Base-Base interactions energy: -436.768 where: short stacking energy: -165.774 Base-Backbone interact. energy: -0.293 local terms energy: -163.027937 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -600.643230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.643230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.063841 (E_RNA) where: Base-Base interactions energy: -434.116 where: short stacking energy: -163.375 Base-Backbone interact. energy: -0.001 local terms energy: -166.946121 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -591.909347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.909347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.153664 (E_RNA) where: Base-Base interactions energy: -428.710 where: short stacking energy: -161.714 Base-Backbone interact. energy: -0.338 local terms energy: -163.620538 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -573.977062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.977062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.194348 (E_RNA) where: Base-Base interactions energy: -418.913 where: short stacking energy: -157.346 Base-Backbone interact. energy: -0.005 local terms energy: -155.275577 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -526.016475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.016475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.435496 (E_RNA) where: Base-Base interactions energy: -384.026 where: short stacking energy: -139.303 Base-Backbone interact. energy: 1.369 local terms energy: -146.777730 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -40.118 Dist. restrs. and SS energy: 3.419 (S_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: 249 Temperature: 1.150000 Total energy: -526.508583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.508583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.463698 (E_RNA) where: Base-Base interactions energy: -400.834 where: short stacking energy: -144.888 Base-Backbone interact. energy: 1.104 local terms energy: -127.733472 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -525.130274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.130274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.120682 (E_RNA) where: Base-Base interactions energy: -385.761 where: short stacking energy: -144.237 Base-Backbone interact. energy: -0.392 local terms energy: -146.968217 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 7.990 (S_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: 249 Temperature: 1.250000 Total energy: -501.245440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.245440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.833933 (E_RNA) where: Base-Base interactions energy: -371.832 where: short stacking energy: -131.704 Base-Backbone interact. energy: 1.620 local terms energy: -132.621203 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -405.242866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.242866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.542822 (E_RNA) where: Base-Base interactions energy: -302.896 where: short stacking energy: -101.310 Base-Backbone interact. energy: 0.692 local terms energy: -109.989649 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -24.342 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -417.583704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.583704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.358380 (E_RNA) where: Base-Base interactions energy: -324.332 where: short stacking energy: -121.074 Base-Backbone interact. energy: -0.272 local terms energy: -98.944457 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -33.732 Dist. restrs. and SS energy: 5.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -609.141413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.141413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.393782 (E_RNA) where: Base-Base interactions energy: -442.563 where: short stacking energy: -167.590 Base-Backbone interact. energy: -0.002 local terms energy: -166.842787 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -594.880408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.880408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.037667 (E_RNA) where: Base-Base interactions energy: -436.023 where: short stacking energy: -169.807 Base-Backbone interact. energy: -0.000 local terms energy: -159.184796 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -596.980464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.980464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.347750 (E_RNA) where: Base-Base interactions energy: -433.587 where: short stacking energy: -164.367 Base-Backbone interact. energy: -0.000 local terms energy: -163.760706 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -51.985 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -579.793695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.793695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.494329 (E_RNA) where: Base-Base interactions energy: -420.096 where: short stacking energy: -161.033 Base-Backbone interact. energy: -0.002 local terms energy: -160.779409 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -541.969558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.969558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.158905 (E_RNA) where: Base-Base interactions energy: -398.216 where: short stacking energy: -143.633 Base-Backbone interact. energy: -1.818 local terms energy: -143.124905 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -39.983 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -520.231392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.231392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.764246 (E_RNA) where: Base-Base interactions energy: -385.566 where: short stacking energy: -137.486 Base-Backbone interact. energy: 0.745 local terms energy: -139.943899 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 4.533 (S_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: 250 Temperature: 1.200000 Total energy: -522.579290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.579290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.896018 (E_RNA) where: Base-Base interactions energy: -393.701 where: short stacking energy: -150.520 Base-Backbone interact. energy: -1.570 local terms energy: -133.625376 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 6.317 (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: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -490.058673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.058673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.010218 (E_RNA) where: Base-Base interactions energy: -353.690 where: short stacking energy: -128.393 Base-Backbone interact. energy: -0.539 local terms energy: -138.780382 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 2.952 (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: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -424.666373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.666373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.256475 (E_RNA) where: Base-Base interactions energy: -316.982 where: short stacking energy: -111.512 Base-Backbone interact. energy: -0.008 local terms energy: -114.266853 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -34.318 Dist. restrs. and SS energy: 6.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -359.836652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.836652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.668501 (E_RNA) where: Base-Base interactions energy: -268.129 where: short stacking energy: -98.567 Base-Backbone interact. energy: 1.786 local terms energy: -102.325472 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -23.718 Dist. restrs. and SS energy: 8.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -598.640665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.640665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.175288 (E_RNA) where: Base-Base interactions energy: -435.238 where: short stacking energy: -165.315 Base-Backbone interact. energy: -0.586 local terms energy: -163.351474 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -591.071415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.071415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.960551 (E_RNA) where: Base-Base interactions energy: -429.893 where: short stacking energy: -168.578 Base-Backbone interact. energy: -0.001 local terms energy: -162.066785 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -591.838344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.838344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.275064 (E_RNA) where: Base-Base interactions energy: -429.783 where: short stacking energy: -168.963 Base-Backbone interact. energy: -0.000 local terms energy: -162.491757 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -33.958 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -582.871127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.871127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.296867 (E_RNA) where: Base-Base interactions energy: -432.479 where: short stacking energy: -161.829 Base-Backbone interact. energy: -0.001 local terms energy: -150.816848 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -542.571478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.571478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.273474 (E_RNA) where: Base-Base interactions energy: -398.858 where: short stacking energy: -146.494 Base-Backbone interact. energy: 0.244 local terms energy: -144.659718 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -42.307 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -524.818017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.818017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.010076 (E_RNA) where: Base-Base interactions energy: -386.727 where: short stacking energy: -143.436 Base-Backbone interact. energy: 0.523 local terms energy: -139.806104 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -514.192759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.192759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.194441 (E_RNA) where: Base-Base interactions energy: -394.497 where: short stacking energy: -138.760 Base-Backbone interact. energy: -0.178 local terms energy: -121.519083 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -36.952 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -488.317911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.317911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.759850 (E_RNA) where: Base-Base interactions energy: -366.568 where: short stacking energy: -132.953 Base-Backbone interact. energy: 0.981 local terms energy: -124.172507 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -464.265777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.265777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.299471 (E_RNA) where: Base-Base interactions energy: -331.551 where: short stacking energy: -129.341 Base-Backbone interact. energy: -0.016 local terms energy: -140.733027 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 8.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -343.614645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.614645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.971806 (E_RNA) where: Base-Base interactions energy: -263.368 where: short stacking energy: -89.479 Base-Backbone interact. energy: 0.802 local terms energy: -90.405136 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -23.367 Dist. restrs. and SS energy: 9.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -602.693561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.693561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.945905 (E_RNA) where: Base-Base interactions energy: -437.964 where: short stacking energy: -169.653 Base-Backbone interact. energy: -0.002 local terms energy: -164.980114 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -593.424389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.424389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.112412 (E_RNA) where: Base-Base interactions energy: -430.049 where: short stacking energy: -164.730 Base-Backbone interact. energy: -0.006 local terms energy: -164.056866 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -599.704190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.704190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.123957 (E_RNA) where: Base-Base interactions energy: -433.241 where: short stacking energy: -174.398 Base-Backbone interact. energy: -0.001 local terms energy: -166.882264 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -578.383962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.383962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.599570 (E_RNA) where: Base-Base interactions energy: -423.053 where: short stacking energy: -158.720 Base-Backbone interact. energy: -0.576 local terms energy: -154.970439 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -532.764488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.764488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.312481 (E_RNA) where: Base-Base interactions energy: -387.947 where: short stacking energy: -144.705 Base-Backbone interact. energy: 0.394 local terms energy: -145.759460 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -509.729118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.729118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.336866 (E_RNA) where: Base-Base interactions energy: -378.405 where: short stacking energy: -135.316 Base-Backbone interact. energy: -0.269 local terms energy: -132.662597 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -497.968657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.968657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.522473 (E_RNA) where: Base-Base interactions energy: -376.487 where: short stacking energy: -137.408 Base-Backbone interact. energy: -0.211 local terms energy: -121.824536 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -507.827158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.827158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.006741 (E_RNA) where: Base-Base interactions energy: -371.038 where: short stacking energy: -135.373 Base-Backbone interact. energy: -0.449 local terms energy: -139.519623 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: 3.180 (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: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -442.601310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.601310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.010972 (E_RNA) where: Base-Base interactions energy: -319.853 where: short stacking energy: -115.257 Base-Backbone interact. energy: -0.172 local terms energy: -128.374623 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -34.944 Dist. restrs. and SS energy: 5.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -353.887294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.887294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.403362 (E_RNA) where: Base-Base interactions energy: -260.552 where: short stacking energy: -91.652 Base-Backbone interact. energy: 2.073 local terms energy: -111.924224 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -23.402 Dist. restrs. and SS energy: 16.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -603.518635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.518635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.683055 (E_RNA) where: Base-Base interactions energy: -435.433 where: short stacking energy: -163.601 Base-Backbone interact. energy: -0.000 local terms energy: -168.250049 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -594.908504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.908504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.354707 (E_RNA) where: Base-Base interactions energy: -428.855 where: short stacking energy: -164.550 Base-Backbone interact. energy: -0.000 local terms energy: -166.499166 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -581.907121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.907121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.084098 (E_RNA) where: Base-Base interactions energy: -430.099 where: short stacking energy: -161.841 Base-Backbone interact. energy: -0.001 local terms energy: -151.984802 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -590.271923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.271923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.525814 (E_RNA) where: Base-Base interactions energy: -422.424 where: short stacking energy: -161.802 Base-Backbone interact. energy: -0.002 local terms energy: -169.910617 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.811 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -542.882299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.882299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.557183 (E_RNA) where: Base-Base interactions energy: -402.770 where: short stacking energy: -145.782 Base-Backbone interact. energy: -0.505 local terms energy: -140.281966 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -43.410 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -529.110026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.110026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.272821 (E_RNA) where: Base-Base interactions energy: -382.318 where: short stacking energy: -137.477 Base-Backbone interact. energy: -0.131 local terms energy: -147.823613 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -510.531320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.531320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.902095 (E_RNA) where: Base-Base interactions energy: -374.565 where: short stacking energy: -139.699 Base-Backbone interact. energy: 0.544 local terms energy: -136.880598 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -507.646404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.646404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.236749 (E_RNA) where: Base-Base interactions energy: -384.392 where: short stacking energy: -135.500 Base-Backbone interact. energy: 0.817 local terms energy: -124.661854 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -447.620966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.620966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.594040 (E_RNA) where: Base-Base interactions energy: -343.616 where: short stacking energy: -123.213 Base-Backbone interact. energy: -0.476 local terms energy: -106.502154 where: bonds (distance) C4'-P energy: -12.428 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -32.055 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -323.863695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.863695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.173146 (E_RNA) where: Base-Base interactions energy: -240.799 where: short stacking energy: -84.202 Base-Backbone interact. energy: 2.697 local terms energy: -106.071982 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -22.022 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: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -597.730903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.730903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.032001 (E_RNA) where: Base-Base interactions energy: -441.367 where: short stacking energy: -169.656 Base-Backbone interact. energy: -0.123 local terms energy: -156.542649 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -608.371720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.371720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.497940 (E_RNA) where: Base-Base interactions energy: -441.678 where: short stacking energy: -172.156 Base-Backbone interact. energy: -0.004 local terms energy: -166.815810 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -592.270566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.270566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.492065 (E_RNA) where: Base-Base interactions energy: -429.855 where: short stacking energy: -160.780 Base-Backbone interact. energy: -0.001 local terms energy: -162.636890 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -581.345033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.345033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.501743 (E_RNA) where: Base-Base interactions energy: -424.662 where: short stacking energy: -164.410 Base-Backbone interact. energy: -0.000 local terms energy: -156.839411 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -542.997491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.997491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.626684 (E_RNA) where: Base-Base interactions energy: -409.128 where: short stacking energy: -151.813 Base-Backbone interact. energy: 3.190 local terms energy: -137.689341 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -515.136933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.136933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.887882 (E_RNA) where: Base-Base interactions energy: -378.637 where: short stacking energy: -142.147 Base-Backbone interact. energy: 1.625 local terms energy: -139.876123 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -508.749887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.749887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.460311 (E_RNA) where: Base-Base interactions energy: -373.905 where: short stacking energy: -135.954 Base-Backbone interact. energy: -0.180 local terms energy: -138.375305 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -33.501 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -507.926449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.926449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.839390 (E_RNA) where: Base-Base interactions energy: -358.543 where: short stacking energy: -135.897 Base-Backbone interact. energy: -0.763 local terms energy: -151.533397 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -448.584626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.584626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.612298 (E_RNA) where: Base-Base interactions energy: -329.901 where: short stacking energy: -117.091 Base-Backbone interact. energy: -0.200 local terms energy: -122.777861 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -31.982 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -331.485256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.485256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.459458 (E_RNA) where: Base-Base interactions energy: -257.244 where: short stacking energy: -86.233 Base-Backbone interact. energy: 5.139 local terms energy: -95.354781 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -16.044 Dist. restrs. and SS energy: 15.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -599.952366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.952366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.123953 (E_RNA) where: Base-Base interactions energy: -442.492 where: short stacking energy: -168.644 Base-Backbone interact. energy: -0.000 local terms energy: -158.062331 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -603.279560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.279560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.559184 (E_RNA) where: Base-Base interactions energy: -445.246 where: short stacking energy: -172.573 Base-Backbone interact. energy: -0.000 local terms energy: -158.312306 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -590.028232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.028232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.185689 (E_RNA) where: Base-Base interactions energy: -430.968 where: short stacking energy: -160.952 Base-Backbone interact. energy: -0.001 local terms energy: -160.649683 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -574.896346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.896346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.996169 (E_RNA) where: Base-Base interactions energy: -421.622 where: short stacking energy: -162.350 Base-Backbone interact. energy: -0.072 local terms energy: -153.302153 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -544.097926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.097926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.459075 (E_RNA) where: Base-Base interactions energy: -410.680 where: short stacking energy: -154.068 Base-Backbone interact. energy: 0.810 local terms energy: -134.588209 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -41.742 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -512.238821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.238821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.103405 (E_RNA) where: Base-Base interactions energy: -383.975 where: short stacking energy: -140.385 Base-Backbone interact. energy: 0.457 local terms energy: -131.584612 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -507.664373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.664373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.708804 (E_RNA) where: Base-Base interactions energy: -383.341 where: short stacking energy: -138.911 Base-Backbone interact. energy: 2.092 local terms energy: -127.459128 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -507.451468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.451468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.917691 (E_RNA) where: Base-Base interactions energy: -377.701 where: short stacking energy: -143.098 Base-Backbone interact. energy: -0.794 local terms energy: -130.422567 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -450.184260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.184260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.192871 (E_RNA) where: Base-Base interactions energy: -329.940 where: short stacking energy: -122.069 Base-Backbone interact. energy: 0.642 local terms energy: -128.488202 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -33.244 Dist. restrs. and SS energy: 7.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -332.405977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.405977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.834563 (E_RNA) where: Base-Base interactions energy: -231.818 where: short stacking energy: -92.464 Base-Backbone interact. energy: -0.949 local terms energy: -115.067332 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -20.226 Dist. restrs. and SS energy: 15.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -602.680359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.680359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.928341 (E_RNA) where: Base-Base interactions energy: -438.888 where: short stacking energy: -171.746 Base-Backbone interact. energy: -0.002 local terms energy: -164.609091 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -586.623910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.623910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.091977 (E_RNA) where: Base-Base interactions energy: -427.230 where: short stacking energy: -163.412 Base-Backbone interact. energy: -0.044 local terms energy: -159.818009 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -584.099642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.099642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.453141 (E_RNA) where: Base-Base interactions energy: -428.620 where: short stacking energy: -161.078 Base-Backbone interact. energy: -0.159 local terms energy: -155.673665 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -578.747606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.747606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.906453 (E_RNA) where: Base-Base interactions energy: -426.358 where: short stacking energy: -161.651 Base-Backbone interact. energy: -0.001 local terms energy: -152.833247 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -529.949001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.949001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.922907 (E_RNA) where: Base-Base interactions energy: -406.460 where: short stacking energy: -153.787 Base-Backbone interact. energy: -0.260 local terms energy: -124.202575 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -520.054081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.054081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.573671 (E_RNA) where: Base-Base interactions energy: -385.302 where: short stacking energy: -136.528 Base-Backbone interact. energy: 3.602 local terms energy: -138.873885 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -511.895810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.895810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.949372 (E_RNA) where: Base-Base interactions energy: -394.604 where: short stacking energy: -143.183 Base-Backbone interact. energy: 1.816 local terms energy: -123.162292 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -501.641265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.641265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.914791 (E_RNA) where: Base-Base interactions energy: -371.666 where: short stacking energy: -134.250 Base-Backbone interact. energy: -0.430 local terms energy: -132.149002 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -433.328585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.328585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.872898 (E_RNA) where: Base-Base interactions energy: -323.318 where: short stacking energy: -114.313 Base-Backbone interact. energy: 0.234 local terms energy: -117.899439 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -34.306 Dist. restrs. and SS energy: 7.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -402.660583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.660583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.195625 (E_RNA) where: Base-Base interactions energy: -319.433 where: short stacking energy: -109.506 Base-Backbone interact. energy: 9.783 local terms energy: -97.545941 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -29.682 Dist. restrs. and SS energy: 4.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -598.785983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.785983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.863823 (E_RNA) where: Base-Base interactions energy: -429.387 where: short stacking energy: -163.400 Base-Backbone interact. energy: -0.002 local terms energy: -169.474648 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -594.254446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.254446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.530341 (E_RNA) where: Base-Base interactions energy: -430.938 where: short stacking energy: -165.137 Base-Backbone interact. energy: -0.591 local terms energy: -163.000955 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -584.976681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.976681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.522237 (E_RNA) where: Base-Base interactions energy: -427.404 where: short stacking energy: -160.148 Base-Backbone interact. energy: -0.017 local terms energy: -158.101355 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -582.381226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.381226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.578953 (E_RNA) where: Base-Base interactions energy: -426.610 where: short stacking energy: -158.152 Base-Backbone interact. energy: -0.008 local terms energy: -155.960801 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -544.288748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.288748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.914052 (E_RNA) where: Base-Base interactions energy: -399.274 where: short stacking energy: -144.601 Base-Backbone interact. energy: -0.751 local terms energy: -144.888422 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -516.542043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.542043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.187177 (E_RNA) where: Base-Base interactions energy: -387.013 where: short stacking energy: -142.860 Base-Backbone interact. energy: 0.051 local terms energy: -133.225207 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -41.926 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -523.894660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.894660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.301358 (E_RNA) where: Base-Base interactions energy: -391.197 where: short stacking energy: -140.117 Base-Backbone interact. energy: -1.011 local terms energy: -132.094275 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -491.303877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.303877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.506507 (E_RNA) where: Base-Base interactions energy: -358.333 where: short stacking energy: -128.547 Base-Backbone interact. energy: 0.028 local terms energy: -136.201633 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -448.211469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.211469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.814588 (E_RNA) where: Base-Base interactions energy: -333.920 where: short stacking energy: -117.280 Base-Backbone interact. energy: -0.122 local terms energy: -118.772264 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -31.893 Dist. restrs. and SS energy: 4.603 (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: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -412.683601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.683601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.699931 (E_RNA) where: Base-Base interactions energy: -327.317 where: short stacking energy: -119.844 Base-Backbone interact. energy: 8.819 local terms energy: -107.201740 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -25.838 Dist. restrs. and SS energy: 13.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -595.467770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.467770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.074809 (E_RNA) where: Base-Base interactions energy: -430.820 where: short stacking energy: -167.996 Base-Backbone interact. energy: -0.001 local terms energy: -165.681996 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -588.352263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.352263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.522262 (E_RNA) where: Base-Base interactions energy: -431.970 where: short stacking energy: -164.660 Base-Backbone interact. energy: -0.017 local terms energy: -156.535413 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -577.096954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.096954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.300848 (E_RNA) where: Base-Base interactions energy: -424.525 where: short stacking energy: -159.281 Base-Backbone interact. energy: -0.001 local terms energy: -152.774536 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -584.120382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.120382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.645751 (E_RNA) where: Base-Base interactions energy: -419.068 where: short stacking energy: -159.602 Base-Backbone interact. energy: -0.009 local terms energy: -165.569053 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -518.001960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.001960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.906888 (E_RNA) where: Base-Base interactions energy: -388.888 where: short stacking energy: -139.548 Base-Backbone interact. energy: 3.436 local terms energy: -134.455594 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -533.708225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.708225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.272682 (E_RNA) where: Base-Base interactions energy: -397.282 where: short stacking energy: -147.713 Base-Backbone interact. energy: 0.225 local terms energy: -137.215581 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -522.205376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.205376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.985545 (E_RNA) where: Base-Base interactions energy: -386.529 where: short stacking energy: -138.114 Base-Backbone interact. energy: 0.880 local terms energy: -137.336352 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -500.285136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.285136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.283361 (E_RNA) where: Base-Base interactions energy: -376.225 where: short stacking energy: -131.797 Base-Backbone interact. energy: 1.420 local terms energy: -126.478857 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -445.885493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.885493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.454122 (E_RNA) where: Base-Base interactions energy: -337.747 where: short stacking energy: -112.825 Base-Backbone interact. energy: -0.114 local terms energy: -110.592290 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -28.190 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -414.039697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.039697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.692654 (E_RNA) where: Base-Base interactions energy: -320.694 where: short stacking energy: -117.668 Base-Backbone interact. energy: -1.054 local terms energy: -99.694192 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -24.938 Dist. restrs. and SS energy: 5.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.749 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -594.286780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.286780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.355900 (E_RNA) where: Base-Base interactions energy: -434.061 where: short stacking energy: -164.327 Base-Backbone interact. energy: -0.022 local terms energy: -160.272582 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -592.805856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.805856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.952085 (E_RNA) where: Base-Base interactions energy: -429.343 where: short stacking energy: -166.767 Base-Backbone interact. energy: -0.003 local terms energy: -163.606143 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -34.199 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -583.354456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.354456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.790185 (E_RNA) where: Base-Base interactions energy: -431.245 where: short stacking energy: -165.140 Base-Backbone interact. energy: -0.129 local terms energy: -152.416224 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -578.514101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.514101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.761324 (E_RNA) where: Base-Base interactions energy: -425.143 where: short stacking energy: -165.379 Base-Backbone interact. energy: -0.193 local terms energy: -153.425915 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -520.420697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.420697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.692148 (E_RNA) where: Base-Base interactions energy: -392.771 where: short stacking energy: -138.786 Base-Backbone interact. energy: -0.096 local terms energy: -130.825381 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -39.559 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -531.975820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.975820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.314353 (E_RNA) where: Base-Base interactions energy: -403.276 where: short stacking energy: -152.862 Base-Backbone interact. energy: 2.960 local terms energy: -131.998904 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -40.132 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -526.728681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.728681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.559792 (E_RNA) where: Base-Base interactions energy: -392.808 where: short stacking energy: -145.875 Base-Backbone interact. energy: 1.782 local terms energy: -137.533721 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -41.500 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -513.295049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.295049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.090161 (E_RNA) where: Base-Base interactions energy: -374.837 where: short stacking energy: -139.557 Base-Backbone interact. energy: 1.164 local terms energy: -141.416332 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -40.103 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -452.511553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.511553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.523455 (E_RNA) where: Base-Base interactions energy: -334.488 where: short stacking energy: -125.356 Base-Backbone interact. energy: -0.070 local terms energy: -120.965610 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -33.108 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -431.923240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.923240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.077902 (E_RNA) where: Base-Base interactions energy: -317.082 where: short stacking energy: -115.037 Base-Backbone interact. energy: 0.426 local terms energy: -123.512956 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -29.075 Dist. restrs. and SS energy: 8.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -591.113784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.113784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.578592 (E_RNA) where: Base-Base interactions energy: -435.387 where: short stacking energy: -165.052 Base-Backbone interact. energy: -0.025 local terms energy: -156.166834 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -583.751560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.751560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.641043 (E_RNA) where: Base-Base interactions energy: -422.975 where: short stacking energy: -161.460 Base-Backbone interact. energy: -0.077 local terms energy: -162.087455 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -587.918316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.918316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.235286 (E_RNA) where: Base-Base interactions energy: -429.814 where: short stacking energy: -162.425 Base-Backbone interact. energy: -0.000 local terms energy: -158.908471 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -570.762222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.762222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.208591 (E_RNA) where: Base-Base interactions energy: -418.750 where: short stacking energy: -155.392 Base-Backbone interact. energy: -0.017 local terms energy: -152.440887 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -538.356325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.356325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.315960 (E_RNA) where: Base-Base interactions energy: -392.113 where: short stacking energy: -153.384 Base-Backbone interact. energy: 0.334 local terms energy: -148.537291 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -42.634 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -534.265514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.265514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.549136 (E_RNA) where: Base-Base interactions energy: -392.403 where: short stacking energy: -140.099 Base-Backbone interact. energy: -0.457 local terms energy: -141.688999 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -512.892603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.892603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.881354 (E_RNA) where: Base-Base interactions energy: -383.583 where: short stacking energy: -139.646 Base-Backbone interact. energy: 2.518 local terms energy: -132.816231 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -494.528337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.528337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.869255 (E_RNA) where: Base-Base interactions energy: -364.040 where: short stacking energy: -138.600 Base-Backbone interact. energy: 3.361 local terms energy: -136.190338 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -436.868900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.868900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.751399 (E_RNA) where: Base-Base interactions energy: -326.554 where: short stacking energy: -121.889 Base-Backbone interact. energy: -0.319 local terms energy: -115.878200 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -30.336 Dist. restrs. and SS energy: 5.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -437.773151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.773151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.443828 (E_RNA) where: Base-Base interactions energy: -332.205 where: short stacking energy: -115.846 Base-Backbone interact. energy: 2.891 local terms energy: -112.130069 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -30.835 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -597.602772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.602772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.810340 (E_RNA) where: Base-Base interactions energy: -428.939 where: short stacking energy: -160.713 Base-Backbone interact. energy: -0.003 local terms energy: -168.956459 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -593.884273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.884273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.130132 (E_RNA) where: Base-Base interactions energy: -438.621 where: short stacking energy: -164.824 Base-Backbone interact. energy: -0.575 local terms energy: -155.429432 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -600.228079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.228079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.463446 (E_RNA) where: Base-Base interactions energy: -436.521 where: short stacking energy: -166.527 Base-Backbone interact. energy: -0.002 local terms energy: -163.940588 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -573.736463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.736463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.210570 (E_RNA) where: Base-Base interactions energy: -421.164 where: short stacking energy: -157.779 Base-Backbone interact. energy: -0.013 local terms energy: -153.033858 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -530.519450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.519450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.321651 (E_RNA) where: Base-Base interactions energy: -397.287 where: short stacking energy: -149.284 Base-Backbone interact. energy: -0.268 local terms energy: -133.767435 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -40.107 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -519.087947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.087947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.385705 (E_RNA) where: Base-Base interactions energy: -385.057 where: short stacking energy: -139.595 Base-Backbone interact. energy: -0.407 local terms energy: -133.921912 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -35.455 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -490.326029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.326029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.773541 (E_RNA) where: Base-Base interactions energy: -363.970 where: short stacking energy: -137.142 Base-Backbone interact. energy: -1.483 local terms energy: -133.320647 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 8.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -455.515640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.515640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.885507 (E_RNA) where: Base-Base interactions energy: -337.966 where: short stacking energy: -131.407 Base-Backbone interact. energy: -0.052 local terms energy: -120.868357 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -35.399 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -480.551383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.551383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.591224 (E_RNA) where: Base-Base interactions energy: -364.177 where: short stacking energy: -133.698 Base-Backbone interact. energy: 1.349 local terms energy: -119.764055 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -32.631 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -436.827321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.827321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.249632 (E_RNA) where: Base-Base interactions energy: -331.180 where: short stacking energy: -122.707 Base-Backbone interact. energy: -0.275 local terms energy: -107.794836 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -9.880 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -31.891 Dist. restrs. and SS energy: 2.422 (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: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -607.005980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.005980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.178432 (E_RNA) where: Base-Base interactions energy: -435.083 where: short stacking energy: -169.276 Base-Backbone interact. energy: -0.091 local terms energy: -172.004149 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -51.947 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -593.962838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.962838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.141878 (E_RNA) where: Base-Base interactions energy: -437.738 where: short stacking energy: -168.722 Base-Backbone interact. energy: -0.005 local terms energy: -156.739496 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -589.969422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.969422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.085415 (E_RNA) where: Base-Base interactions energy: -430.502 where: short stacking energy: -163.932 Base-Backbone interact. energy: -0.044 local terms energy: -159.538990 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -588.360856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.360856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.389228 (E_RNA) where: Base-Base interactions energy: -427.695 where: short stacking energy: -163.106 Base-Backbone interact. energy: -0.004 local terms energy: -163.154758 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.464 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -528.353401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.353401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.089242 (E_RNA) where: Base-Base interactions energy: -393.756 where: short stacking energy: -143.233 Base-Backbone interact. energy: 0.092 local terms energy: -137.425476 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -518.296446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.296446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.417555 (E_RNA) where: Base-Base interactions energy: -370.133 where: short stacking energy: -135.657 Base-Backbone interact. energy: -0.529 local terms energy: -149.754864 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -502.737856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.737856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.196434 (E_RNA) where: Base-Base interactions energy: -369.584 where: short stacking energy: -139.938 Base-Backbone interact. energy: -0.010 local terms energy: -134.602101 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -453.619956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.619956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.891657 (E_RNA) where: Base-Base interactions energy: -354.841 where: short stacking energy: -134.337 Base-Backbone interact. energy: 1.673 local terms energy: -109.723838 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -31.168 Dist. restrs. and SS energy: 9.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -486.588817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.588817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.149620 (E_RNA) where: Base-Base interactions energy: -366.011 where: short stacking energy: -134.576 Base-Backbone interact. energy: 3.240 local terms energy: -124.378174 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -456.661692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.661692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.208913 (E_RNA) where: Base-Base interactions energy: -335.534 where: short stacking energy: -120.389 Base-Backbone interact. energy: -0.614 local terms energy: -123.060803 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -32.129 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -597.945699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.945699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.118712 (E_RNA) where: Base-Base interactions energy: -437.162 where: short stacking energy: -167.871 Base-Backbone interact. energy: -0.010 local terms energy: -160.946351 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -594.032938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.032938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.094518 (E_RNA) where: Base-Base interactions energy: -433.020 where: short stacking energy: -165.192 Base-Backbone interact. energy: -0.008 local terms energy: -161.066357 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -584.552813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.552813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.782194 (E_RNA) where: Base-Base interactions energy: -425.567 where: short stacking energy: -159.629 Base-Backbone interact. energy: -0.033 local terms energy: -159.182849 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -589.608093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.608093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.794919 (E_RNA) where: Base-Base interactions energy: -417.664 where: short stacking energy: -165.176 Base-Backbone interact. energy: -0.238 local terms energy: -171.903577 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -52.262 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -539.043770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.043770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.670349 (E_RNA) where: Base-Base interactions energy: -395.899 where: short stacking energy: -149.095 Base-Backbone interact. energy: 2.077 local terms energy: -146.847481 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -513.791739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.791739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.130581 (E_RNA) where: Base-Base interactions energy: -376.653 where: short stacking energy: -133.942 Base-Backbone interact. energy: 1.042 local terms energy: -139.519431 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -34.345 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -502.229056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.229056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.750177 (E_RNA) where: Base-Base interactions energy: -372.292 where: short stacking energy: -134.011 Base-Backbone interact. energy: 0.534 local terms energy: -131.991719 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -499.657914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.657914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.375364 (E_RNA) where: Base-Base interactions energy: -370.683 where: short stacking energy: -139.170 Base-Backbone interact. energy: -0.348 local terms energy: -134.344732 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 5.717 (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: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -447.448950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.448950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.792278 (E_RNA) where: Base-Base interactions energy: -336.987 where: short stacking energy: -116.760 Base-Backbone interact. energy: -1.022 local terms energy: -114.968172 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -31.873 Dist. restrs. and SS energy: 5.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -454.247590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.247590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.271066 (E_RNA) where: Base-Base interactions energy: -329.116 where: short stacking energy: -117.386 Base-Backbone interact. energy: -0.802 local terms energy: -126.353349 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -36.093 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -600.271437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.271437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.382287 (E_RNA) where: Base-Base interactions energy: -430.738 where: short stacking energy: -161.716 Base-Backbone interact. energy: -0.413 local terms energy: -169.231318 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -33.825 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -595.253967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.253967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.553123 (E_RNA) where: Base-Base interactions energy: -432.458 where: short stacking energy: -160.948 Base-Backbone interact. energy: -0.578 local terms energy: -163.516572 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -592.210884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.210884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.437155 (E_RNA) where: Base-Base interactions energy: -434.912 where: short stacking energy: -166.436 Base-Backbone interact. energy: -0.008 local terms energy: -157.516744 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -589.723516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.723516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.961431 (E_RNA) where: Base-Base interactions energy: -433.547 where: short stacking energy: -167.046 Base-Backbone interact. energy: -0.361 local terms energy: -156.052722 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -538.245466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.245466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.757353 (E_RNA) where: Base-Base interactions energy: -389.940 where: short stacking energy: -143.077 Base-Backbone interact. energy: -0.427 local terms energy: -150.390339 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -39.499 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -519.032560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.032560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.534693 (E_RNA) where: Base-Base interactions energy: -378.663 where: short stacking energy: -132.365 Base-Backbone interact. energy: 0.006 local terms energy: -140.877756 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -38.802 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -520.355913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.355913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.810261 (E_RNA) where: Base-Base interactions energy: -393.650 where: short stacking energy: -141.006 Base-Backbone interact. energy: 2.012 local terms energy: -129.172355 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -503.991149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.991149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.219230 (E_RNA) where: Base-Base interactions energy: -367.997 where: short stacking energy: -132.857 Base-Backbone interact. energy: -0.961 local terms energy: -136.261524 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -39.866 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -474.795850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.795850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.007048 (E_RNA) where: Base-Base interactions energy: -361.061 where: short stacking energy: -126.956 Base-Backbone interact. energy: -2.046 local terms energy: -114.900244 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -410.237073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.237073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.711304 (E_RNA) where: Base-Base interactions energy: -309.622 where: short stacking energy: -113.468 Base-Backbone interact. energy: -0.068 local terms energy: -118.021443 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -34.205 Dist. restrs. and SS energy: 17.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -599.424288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.424288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.794377 (E_RNA) where: Base-Base interactions energy: -435.122 where: short stacking energy: -162.961 Base-Backbone interact. energy: -0.241 local terms energy: -164.431413 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -596.601327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.601327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.844222 (E_RNA) where: Base-Base interactions energy: -441.984 where: short stacking energy: -170.310 Base-Backbone interact. energy: -0.002 local terms energy: -154.972900 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -591.811373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.811373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.257458 (E_RNA) where: Base-Base interactions energy: -434.976 where: short stacking energy: -165.143 Base-Backbone interact. energy: 0.541 local terms energy: -160.423494 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.602 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -583.989358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.989358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.200594 (E_RNA) where: Base-Base interactions energy: -426.072 where: short stacking energy: -165.014 Base-Backbone interact. energy: -0.007 local terms energy: -158.121159 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -526.812976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.812976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.884913 (E_RNA) where: Base-Base interactions energy: -385.926 where: short stacking energy: -142.111 Base-Backbone interact. energy: -0.248 local terms energy: -141.710789 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -537.410544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.410544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.936171 (E_RNA) where: Base-Base interactions energy: -394.592 where: short stacking energy: -140.323 Base-Backbone interact. energy: -0.938 local terms energy: -142.471810 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -39.895 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -497.322704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.322704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.016357 (E_RNA) where: Base-Base interactions energy: -368.867 where: short stacking energy: -138.217 Base-Backbone interact. energy: 3.831 local terms energy: -134.980689 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -509.984051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.984051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.570517 (E_RNA) where: Base-Base interactions energy: -381.573 where: short stacking energy: -140.389 Base-Backbone interact. energy: 1.306 local terms energy: -131.303424 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -40.601 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -472.516390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.516390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.606995 (E_RNA) where: Base-Base interactions energy: -353.200 where: short stacking energy: -129.805 Base-Backbone interact. energy: -0.700 local terms energy: -125.706761 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -35.790 Dist. restrs. and SS energy: 7.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -431.574492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.574492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.680906 (E_RNA) where: Base-Base interactions energy: -317.098 where: short stacking energy: -121.435 Base-Backbone interact. energy: -0.153 local terms energy: -119.430267 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -31.180 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -600.825770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.825770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.998726 (E_RNA) where: Base-Base interactions energy: -440.457 where: short stacking energy: -170.081 Base-Backbone interact. energy: -0.240 local terms energy: -160.301700 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -589.469987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.469987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.859502 (E_RNA) where: Base-Base interactions energy: -427.123 where: short stacking energy: -160.809 Base-Backbone interact. energy: -0.003 local terms energy: -163.022487 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -584.874991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.874991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.494749 (E_RNA) where: Base-Base interactions energy: -430.054 where: short stacking energy: -164.055 Base-Backbone interact. energy: -0.119 local terms energy: -157.936372 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.614 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -586.649228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.649228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.346109 (E_RNA) where: Base-Base interactions energy: -431.503 where: short stacking energy: -165.031 Base-Backbone interact. energy: -0.004 local terms energy: -155.839384 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -534.036160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.036160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.403617 (E_RNA) where: Base-Base interactions energy: -393.614 where: short stacking energy: -145.682 Base-Backbone interact. energy: 0.541 local terms energy: -144.441279 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -42.308 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.110 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -521.870151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.870151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.508466 (E_RNA) where: Base-Base interactions energy: -382.300 where: short stacking energy: -139.055 Base-Backbone interact. energy: -0.322 local terms energy: -141.886420 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -499.331980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.331980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.430139 (E_RNA) where: Base-Base interactions energy: -368.193 where: short stacking energy: -138.051 Base-Backbone interact. energy: -0.927 local terms energy: -132.310436 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -35.853 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -493.896499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.896499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.266135 (E_RNA) where: Base-Base interactions energy: -373.636 where: short stacking energy: -138.502 Base-Backbone interact. energy: 1.879 local terms energy: -123.509277 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -34.582 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -452.307989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.307989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.432558 (E_RNA) where: Base-Base interactions energy: -340.291 where: short stacking energy: -125.906 Base-Backbone interact. energy: -0.791 local terms energy: -117.350335 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -32.317 Dist. restrs. and SS energy: 6.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -451.718185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.718185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.443699 (E_RNA) where: Base-Base interactions energy: -341.930 where: short stacking energy: -119.920 Base-Backbone interact. energy: 0.715 local terms energy: -115.227993 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 4.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -600.683672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.683672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.734451 (E_RNA) where: Base-Base interactions energy: -437.129 where: short stacking energy: -166.324 Base-Backbone interact. energy: -0.045 local terms energy: -165.085824 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.526 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -588.346444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.346444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.601091 (E_RNA) where: Base-Base interactions energy: -430.934 where: short stacking energy: -161.566 Base-Backbone interact. energy: -0.015 local terms energy: -157.652342 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -591.155500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.155500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.647022 (E_RNA) where: Base-Base interactions energy: -426.503 where: short stacking energy: -164.606 Base-Backbone interact. energy: 0.076 local terms energy: -168.366463 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.147 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -581.346097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.346097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.681077 (E_RNA) where: Base-Base interactions energy: -424.144 where: short stacking energy: -162.111 Base-Backbone interact. energy: -0.011 local terms energy: -157.906946 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -538.248127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.248127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.012767 (E_RNA) where: Base-Base interactions energy: -400.515 where: short stacking energy: -147.823 Base-Backbone interact. energy: -0.286 local terms energy: -138.794934 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -40.263 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -521.916139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.916139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.276377 (E_RNA) where: Base-Base interactions energy: -387.665 where: short stacking energy: -144.361 Base-Backbone interact. energy: -0.247 local terms energy: -138.364065 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: 4.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -507.334966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.334966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.759833 (E_RNA) where: Base-Base interactions energy: -380.479 where: short stacking energy: -132.331 Base-Backbone interact. energy: 0.550 local terms energy: -127.831386 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -7.911 tors. eta vs tors. theta energy: -41.980 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -456.885242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.885242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.367340 (E_RNA) where: Base-Base interactions energy: -335.595 where: short stacking energy: -127.442 Base-Backbone interact. energy: 1.522 local terms energy: -129.294488 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -34.387 Dist. restrs. and SS energy: 6.482 (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: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -466.185075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.185075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.959278 (E_RNA) where: Base-Base interactions energy: -340.676 where: short stacking energy: -127.933 Base-Backbone interact. energy: -0.545 local terms energy: -129.738823 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: 4.774 (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: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -456.719023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.719023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.541294 (E_RNA) where: Base-Base interactions energy: -342.277 where: short stacking energy: -117.758 Base-Backbone interact. energy: -0.851 local terms energy: -115.413642 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -31.774 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -596.251060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.251060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.636186 (E_RNA) where: Base-Base interactions energy: -434.381 where: short stacking energy: -169.060 Base-Backbone interact. energy: -0.047 local terms energy: -162.307467 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -593.389514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.389514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.454084 (E_RNA) where: Base-Base interactions energy: -432.820 where: short stacking energy: -162.624 Base-Backbone interact. energy: -0.000 local terms energy: -162.604478 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.971 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -589.253399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.253399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.495907 (E_RNA) where: Base-Base interactions energy: -430.464 where: short stacking energy: -164.977 Base-Backbone interact. energy: -0.002 local terms energy: -159.030608 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -574.229810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.229810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.682393 (E_RNA) where: Base-Base interactions energy: -418.381 where: short stacking energy: -154.242 Base-Backbone interact. energy: -0.009 local terms energy: -157.918960 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -526.271777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.271777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.390682 (E_RNA) where: Base-Base interactions energy: -394.441 where: short stacking energy: -139.101 Base-Backbone interact. energy: -0.795 local terms energy: -132.154696 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -531.486405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.486405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.924594 (E_RNA) where: Base-Base interactions energy: -406.305 where: short stacking energy: -147.560 Base-Backbone interact. energy: 7.336 local terms energy: -133.674936 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -43.143 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -508.917056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.917056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.894998 (E_RNA) where: Base-Base interactions energy: -379.050 where: short stacking energy: -136.229 Base-Backbone interact. energy: 1.419 local terms energy: -132.264001 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -41.944 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -469.332447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.332447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.887706 (E_RNA) where: Base-Base interactions energy: -354.599 where: short stacking energy: -125.085 Base-Backbone interact. energy: 1.822 local terms energy: -123.250574 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -31.892 Dist. restrs. and SS energy: 6.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -487.916261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.916261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.381174 (E_RNA) where: Base-Base interactions energy: -353.511 where: short stacking energy: -121.789 Base-Backbone interact. energy: -0.003 local terms energy: -135.866459 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -444.914488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.914488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.285219 (E_RNA) where: Base-Base interactions energy: -337.618 where: short stacking energy: -126.692 Base-Backbone interact. energy: 1.048 local terms energy: -119.715773 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -34.184 Dist. restrs. and SS energy: 11.371 (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: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -603.186457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.186457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.471774 (E_RNA) where: Base-Base interactions energy: -440.987 where: short stacking energy: -166.546 Base-Backbone interact. energy: -0.128 local terms energy: -163.091932 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -605.357510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.357510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.860091 (E_RNA) where: Base-Base interactions energy: -436.936 where: short stacking energy: -166.943 Base-Backbone interact. energy: -0.001 local terms energy: -168.922185 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -584.225263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.225263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.780590 (E_RNA) where: Base-Base interactions energy: -421.878 where: short stacking energy: -160.051 Base-Backbone interact. energy: -0.313 local terms energy: -165.413490 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.824 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -580.028660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.028660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.314090 (E_RNA) where: Base-Base interactions energy: -425.444 where: short stacking energy: -164.107 Base-Backbone interact. energy: -0.016 local terms energy: -157.118014 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.264 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -536.528079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.528079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.254498 (E_RNA) where: Base-Base interactions energy: -395.221 where: short stacking energy: -139.364 Base-Backbone interact. energy: 1.582 local terms energy: -144.615437 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -521.529336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.529336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.887346 (E_RNA) where: Base-Base interactions energy: -395.455 where: short stacking energy: -149.318 Base-Backbone interact. energy: 3.355 local terms energy: -130.786403 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -511.720079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.720079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.271034 (E_RNA) where: Base-Base interactions energy: -389.242 where: short stacking energy: -129.651 Base-Backbone interact. energy: 1.420 local terms energy: -128.518180 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -41.318 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.069 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -457.736657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.736657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.340472 (E_RNA) where: Base-Base interactions energy: -352.344 where: short stacking energy: -130.232 Base-Backbone interact. energy: 2.370 local terms energy: -114.367161 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -33.423 Dist. restrs. and SS energy: 6.604 (S_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: 269 Temperature: 1.300000 Total energy: -479.971958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.971958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.139736 (E_RNA) where: Base-Base interactions energy: -345.229 where: short stacking energy: -130.448 Base-Backbone interact. energy: 1.957 local terms energy: -137.866863 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -34.762 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -484.305847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.305847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.947997 (E_RNA) where: Base-Base interactions energy: -367.968 where: short stacking energy: -138.900 Base-Backbone interact. energy: 0.210 local terms energy: -119.189959 where: bonds (distance) C4'-P energy: -5.296 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -39.663 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -606.562484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.562484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.875168 (E_RNA) where: Base-Base interactions energy: -435.503 where: short stacking energy: -167.986 Base-Backbone interact. energy: -0.218 local terms energy: -171.154200 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -591.401796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.401796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.516116 (E_RNA) where: Base-Base interactions energy: -433.593 where: short stacking energy: -165.849 Base-Backbone interact. energy: -0.174 local terms energy: -158.500715 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -592.543240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.543240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.920506 (E_RNA) where: Base-Base interactions energy: -437.292 where: short stacking energy: -166.509 Base-Backbone interact. energy: -0.003 local terms energy: -160.262040 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -52.471 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.636 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -577.857687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.857687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.396444 (E_RNA) where: Base-Base interactions energy: -421.198 where: short stacking energy: -160.082 Base-Backbone interact. energy: -0.009 local terms energy: -157.928796 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -531.047424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.047424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.637509 (E_RNA) where: Base-Base interactions energy: -386.837 where: short stacking energy: -146.325 Base-Backbone interact. energy: 0.443 local terms energy: -145.243771 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -520.571424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.571424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.952236 (E_RNA) where: Base-Base interactions energy: -386.785 where: short stacking energy: -144.807 Base-Backbone interact. energy: -2.535 local terms energy: -134.632679 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -456.703633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.703633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.364783 (E_RNA) where: Base-Base interactions energy: -339.458 where: short stacking energy: -115.714 Base-Backbone interact. energy: 2.186 local terms energy: -127.093048 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -31.500 Dist. restrs. and SS energy: 7.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -505.397479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.397479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.092365 (E_RNA) where: Base-Base interactions energy: -373.548 where: short stacking energy: -138.014 Base-Backbone interact. energy: -0.473 local terms energy: -132.473098 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -494.692624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.692624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.950290 (E_RNA) where: Base-Base interactions energy: -373.719 where: short stacking energy: -131.771 Base-Backbone interact. energy: -1.489 local terms energy: -124.742505 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: 5.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -476.591070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.591070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.438138 (E_RNA) where: Base-Base interactions energy: -364.987 where: short stacking energy: -126.756 Base-Backbone interact. energy: -0.292 local terms energy: -112.159553 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -12.571 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -606.124223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.124223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.283419 (E_RNA) where: Base-Base interactions energy: -439.117 where: short stacking energy: -167.182 Base-Backbone interact. energy: -0.043 local terms energy: -167.123020 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -590.813255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.813255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.969991 (E_RNA) where: Base-Base interactions energy: -435.334 where: short stacking energy: -168.033 Base-Backbone interact. energy: -0.004 local terms energy: -155.631805 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -592.037894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.037894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.094877 (E_RNA) where: Base-Base interactions energy: -430.291 where: short stacking energy: -158.689 Base-Backbone interact. energy: -0.019 local terms energy: -161.785186 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -590.677813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.677813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.946507 (E_RNA) where: Base-Base interactions energy: -428.956 where: short stacking energy: -162.346 Base-Backbone interact. energy: -0.002 local terms energy: -162.670278 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -533.937227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.937227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.166694 (E_RNA) where: Base-Base interactions energy: -390.057 where: short stacking energy: -145.751 Base-Backbone interact. energy: -1.155 local terms energy: -145.954379 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 3.229 (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: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -532.004887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.004887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.612082 (E_RNA) where: Base-Base interactions energy: -397.927 where: short stacking energy: -145.101 Base-Backbone interact. energy: -2.792 local terms energy: -132.892652 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -39.858 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -448.396320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.396320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.562096 (E_RNA) where: Base-Base interactions energy: -335.300 where: short stacking energy: -118.570 Base-Backbone interact. energy: -0.963 local terms energy: -120.776742 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -28.869 Dist. restrs. and SS energy: 8.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -512.429621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.429621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.708803 (E_RNA) where: Base-Base interactions energy: -387.368 where: short stacking energy: -135.780 Base-Backbone interact. energy: -0.660 local terms energy: -126.324023 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -41.374 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -500.023579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.023579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.726835 (E_RNA) where: Base-Base interactions energy: -378.027 where: short stacking energy: -133.978 Base-Backbone interact. energy: -0.228 local terms energy: -125.471577 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 3.703 (S_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: 271 Temperature: 1.350000 Total energy: -490.457593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.457593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.396947 (E_RNA) where: Base-Base interactions energy: -353.646 where: short stacking energy: -127.254 Base-Backbone interact. energy: -0.003 local terms energy: -138.747693 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -601.978920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.978920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.168023 (E_RNA) where: Base-Base interactions energy: -434.142 where: short stacking energy: -168.619 Base-Backbone interact. energy: -0.002 local terms energy: -168.768615 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -52.010 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -600.043220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.043220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.724643 (E_RNA) where: Base-Base interactions energy: -440.758 where: short stacking energy: -169.230 Base-Backbone interact. energy: -0.001 local terms energy: -159.966381 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -601.185751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.185751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.449062 (E_RNA) where: Base-Base interactions energy: -438.625 where: short stacking energy: -167.597 Base-Backbone interact. energy: -0.052 local terms energy: -162.771938 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -585.212441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.212441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.592345 (E_RNA) where: Base-Base interactions energy: -429.952 where: short stacking energy: -164.657 Base-Backbone interact. energy: -0.001 local terms energy: -155.769866 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -537.679321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.679321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.946254 (E_RNA) where: Base-Base interactions energy: -395.469 where: short stacking energy: -147.729 Base-Backbone interact. energy: 0.393 local terms energy: -142.870548 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -39.892 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -549.339019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.339019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.138825 (E_RNA) where: Base-Base interactions energy: -407.189 where: short stacking energy: -146.849 Base-Backbone interact. energy: -1.739 local terms energy: -141.210369 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -41.358 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -517.195838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.195838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.210454 (E_RNA) where: Base-Base interactions energy: -383.936 where: short stacking energy: -136.918 Base-Backbone interact. energy: 3.601 local terms energy: -138.052958 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -44.141 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -457.891120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.891120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.082125 (E_RNA) where: Base-Base interactions energy: -339.649 where: short stacking energy: -125.912 Base-Backbone interact. energy: 0.663 local terms energy: -131.095746 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -33.974 Dist. restrs. and SS energy: 12.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -476.827838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.827838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.321678 (E_RNA) where: Base-Base interactions energy: -350.596 where: short stacking energy: -134.260 Base-Backbone interact. energy: 2.876 local terms energy: -132.601063 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -37.696 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -468.911079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.911079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.378311 (E_RNA) where: Base-Base interactions energy: -361.990 where: short stacking energy: -135.143 Base-Backbone interact. energy: 0.593 local terms energy: -110.981210 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -605.630837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.630837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.945198 (E_RNA) where: Base-Base interactions energy: -445.885 where: short stacking energy: -169.690 Base-Backbone interact. energy: -0.001 local terms energy: -160.059255 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -593.778080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.778080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.006200 (E_RNA) where: Base-Base interactions energy: -430.344 where: short stacking energy: -165.916 Base-Backbone interact. energy: -0.001 local terms energy: -163.661439 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -588.705025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.705025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.971154 (E_RNA) where: Base-Base interactions energy: -431.811 where: short stacking energy: -170.710 Base-Backbone interact. energy: -0.005 local terms energy: -157.154712 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -579.266809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.266809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.558130 (E_RNA) where: Base-Base interactions energy: -425.383 where: short stacking energy: -160.751 Base-Backbone interact. energy: -0.041 local terms energy: -154.610008 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -534.897542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.897542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.361009 (E_RNA) where: Base-Base interactions energy: -400.336 where: short stacking energy: -152.322 Base-Backbone interact. energy: 1.999 local terms energy: -137.023773 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -38.797 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -514.363508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.363508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.213320 (E_RNA) where: Base-Base interactions energy: -373.106 where: short stacking energy: -138.747 Base-Backbone interact. energy: 1.499 local terms energy: -146.606170 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -42.072 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -502.223030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.223030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.992294 (E_RNA) where: Base-Base interactions energy: -379.746 where: short stacking energy: -138.603 Base-Backbone interact. energy: -1.164 local terms energy: -124.088254 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -35.211 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -484.007967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.007967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.595963 (E_RNA) where: Base-Base interactions energy: -356.870 where: short stacking energy: -132.342 Base-Backbone interact. energy: -0.389 local terms energy: -134.336544 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -34.983 Dist. restrs. and SS energy: 7.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -452.528640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.528640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.052331 (E_RNA) where: Base-Base interactions energy: -337.217 where: short stacking energy: -121.776 Base-Backbone interact. energy: 1.634 local terms energy: -126.470065 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -30.359 Dist. restrs. and SS energy: 9.524 (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: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -475.635038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.635038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.993215 (E_RNA) where: Base-Base interactions energy: -356.170 where: short stacking energy: -133.179 Base-Backbone interact. energy: 3.911 local terms energy: -126.734173 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -599.165486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.165486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.683300 (E_RNA) where: Base-Base interactions energy: -431.669 where: short stacking energy: -165.436 Base-Backbone interact. energy: -0.004 local terms energy: -168.010819 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -594.065203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.065203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.765884 (E_RNA) where: Base-Base interactions energy: -437.152 where: short stacking energy: -166.459 Base-Backbone interact. energy: -0.003 local terms energy: -157.611641 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -580.365134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.365134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.603623 (E_RNA) where: Base-Base interactions energy: -419.530 where: short stacking energy: -156.254 Base-Backbone interact. energy: -0.157 local terms energy: -162.143025 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -575.411188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.411188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.011792 (E_RNA) where: Base-Base interactions energy: -430.987 where: short stacking energy: -160.556 Base-Backbone interact. energy: -0.161 local terms energy: -144.864482 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -544.692713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.692713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.520766 (E_RNA) where: Base-Base interactions energy: -412.293 where: short stacking energy: -158.426 Base-Backbone interact. energy: 0.696 local terms energy: -133.923202 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -42.066 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -529.003669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.003669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.694503 (E_RNA) where: Base-Base interactions energy: -401.944 where: short stacking energy: -152.254 Base-Backbone interact. energy: 0.156 local terms energy: -129.905934 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 2.691 (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: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -479.336112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.336112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.401500 (E_RNA) where: Base-Base interactions energy: -365.889 where: short stacking energy: -137.539 Base-Backbone interact. energy: 4.438 local terms energy: -121.950199 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -34.392 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -483.381824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.381824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.762325 (E_RNA) where: Base-Base interactions energy: -352.359 where: short stacking energy: -136.913 Base-Backbone interact. energy: 3.350 local terms energy: -139.971245 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.218 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -468.130376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.130376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.086094 (E_RNA) where: Base-Base interactions energy: -353.661 where: short stacking energy: -125.145 Base-Backbone interact. energy: 0.369 local terms energy: -117.794083 where: bonds (distance) C4'-P energy: -11.455 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -39.611 Dist. restrs. and SS energy: 2.956 (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: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -434.121822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.121822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.087853 (E_RNA) where: Base-Base interactions energy: -321.218 where: short stacking energy: -106.906 Base-Backbone interact. energy: 0.351 local terms energy: -119.220545 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -28.638 Dist. restrs. and SS energy: 5.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -607.480322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.480322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.922711 (E_RNA) where: Base-Base interactions energy: -440.184 where: short stacking energy: -170.981 Base-Backbone interact. energy: -0.000 local terms energy: -167.738137 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -591.564884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.564884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.808208 (E_RNA) where: Base-Base interactions energy: -429.528 where: short stacking energy: -163.330 Base-Backbone interact. energy: -0.001 local terms energy: -162.278549 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -575.276309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.276309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.732833 (E_RNA) where: Base-Base interactions energy: -423.031 where: short stacking energy: -160.549 Base-Backbone interact. energy: -0.009 local terms energy: -152.857742 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -579.689193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.689193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.838094 (E_RNA) where: Base-Base interactions energy: -429.087 where: short stacking energy: -161.644 Base-Backbone interact. energy: -0.007 local terms energy: -150.744350 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -546.411761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.411761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.645693 (E_RNA) where: Base-Base interactions energy: -407.210 where: short stacking energy: -147.827 Base-Backbone interact. energy: 0.059 local terms energy: -139.494733 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -40.393 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -489.870485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.870485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.330357 (E_RNA) where: Base-Base interactions energy: -361.452 where: short stacking energy: -138.981 Base-Backbone interact. energy: -0.348 local terms energy: -131.529566 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -515.955734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.955734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.480078 (E_RNA) where: Base-Base interactions energy: -374.335 where: short stacking energy: -142.207 Base-Backbone interact. energy: -0.164 local terms energy: -142.981216 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -493.261078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.261078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.555677 (E_RNA) where: Base-Base interactions energy: -364.718 where: short stacking energy: -133.825 Base-Backbone interact. energy: 0.503 local terms energy: -130.340335 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -486.198601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.198601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.244341 (E_RNA) where: Base-Base interactions energy: -358.019 where: short stacking energy: -136.846 Base-Backbone interact. energy: 1.535 local terms energy: -137.134667 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.375 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -431.684357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.684357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.259522 (E_RNA) where: Base-Base interactions energy: -319.389 where: short stacking energy: -123.379 Base-Backbone interact. energy: 0.157 local terms energy: -117.027245 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -30.440 Dist. restrs. and SS energy: 4.575 (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: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -601.348961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.348961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.858699 (E_RNA) where: Base-Base interactions energy: -442.440 where: short stacking energy: -168.628 Base-Backbone interact. energy: -0.401 local terms energy: -159.017294 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -589.260243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.260243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.734322 (E_RNA) where: Base-Base interactions energy: -430.302 where: short stacking energy: -166.558 Base-Backbone interact. energy: -0.295 local terms energy: -159.137219 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -579.610882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.610882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.699483 (E_RNA) where: Base-Base interactions energy: -418.242 where: short stacking energy: -156.431 Base-Backbone interact. energy: -0.019 local terms energy: -161.438297 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -579.921176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.921176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.212323 (E_RNA) where: Base-Base interactions energy: -422.986 where: short stacking energy: -160.753 Base-Backbone interact. energy: -0.012 local terms energy: -158.181518 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -531.772187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.772187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.450924 (E_RNA) where: Base-Base interactions energy: -399.953 where: short stacking energy: -146.595 Base-Backbone interact. energy: -0.106 local terms energy: -136.392508 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 4.679 (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: 276 Temperature: 1.150000 Total energy: -497.306107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.306107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.241767 (E_RNA) where: Base-Base interactions energy: -362.457 where: short stacking energy: -135.031 Base-Backbone interact. energy: -0.848 local terms energy: -136.936847 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -39.013 Dist. restrs. and SS energy: 2.936 (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: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -498.721717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.721717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.021455 (E_RNA) where: Base-Base interactions energy: -368.996 where: short stacking energy: -138.509 Base-Backbone interact. energy: -0.284 local terms energy: -130.741589 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -35.251 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -511.590836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.590836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.938340 (E_RNA) where: Base-Base interactions energy: -376.323 where: short stacking energy: -136.827 Base-Backbone interact. energy: 0.306 local terms energy: -139.921336 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -34.945 Dist. restrs. and SS energy: 4.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -485.862481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.862481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.419395 (E_RNA) where: Base-Base interactions energy: -360.467 where: short stacking energy: -126.764 Base-Backbone interact. energy: 4.947 local terms energy: -136.398882 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 4.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.499 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -431.601651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.601651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.916154 (E_RNA) where: Base-Base interactions energy: -318.569 where: short stacking energy: -114.919 Base-Backbone interact. energy: -1.142 local terms energy: -116.204615 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -31.641 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -601.232121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.232121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.798059 (E_RNA) where: Base-Base interactions energy: -442.426 where: short stacking energy: -169.415 Base-Backbone interact. energy: -0.002 local terms energy: -159.369355 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -598.140597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.140597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.646995 (E_RNA) where: Base-Base interactions energy: -435.802 where: short stacking energy: -164.658 Base-Backbone interact. energy: -0.006 local terms energy: -162.838933 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -590.617316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.617316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.085241 (E_RNA) where: Base-Base interactions energy: -431.704 where: short stacking energy: -160.911 Base-Backbone interact. energy: -0.002 local terms energy: -159.379128 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -578.020870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.020870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.400933 (E_RNA) where: Base-Base interactions energy: -428.702 where: short stacking energy: -165.117 Base-Backbone interact. energy: -0.298 local terms energy: -149.426293 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -534.269996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.269996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.767822 (E_RNA) where: Base-Base interactions energy: -391.577 where: short stacking energy: -141.162 Base-Backbone interact. energy: -2.043 local terms energy: -143.147673 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -512.327080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.327080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.431116 (E_RNA) where: Base-Base interactions energy: -379.597 where: short stacking energy: -142.234 Base-Backbone interact. energy: 1.216 local terms energy: -135.049435 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -498.968832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.968832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.559970 (E_RNA) where: Base-Base interactions energy: -355.290 where: short stacking energy: -120.987 Base-Backbone interact. energy: -1.760 local terms energy: -143.510729 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -495.485428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.485428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.611598 (E_RNA) where: Base-Base interactions energy: -372.433 where: short stacking energy: -141.622 Base-Backbone interact. energy: -0.523 local terms energy: -126.655171 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 4.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -449.248268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.248268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.671086 (E_RNA) where: Base-Base interactions energy: -320.251 where: short stacking energy: -118.741 Base-Backbone interact. energy: -0.106 local terms energy: -134.846361 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -39.301 Dist. restrs. and SS energy: 4.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -415.926434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.926434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.825673 (E_RNA) where: Base-Base interactions energy: -314.488 where: short stacking energy: -108.428 Base-Backbone interact. energy: 5.916 local terms energy: -113.253749 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -28.709 Dist. restrs. and SS energy: 5.899 (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: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -608.647178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.647178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.801899 (E_RNA) where: Base-Base interactions energy: -446.140 where: short stacking energy: -170.069 Base-Backbone interact. energy: -0.001 local terms energy: -162.884259 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -52.556 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -603.805511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.805511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.615477 (E_RNA) where: Base-Base interactions energy: -431.378 where: short stacking energy: -164.696 Base-Backbone interact. energy: -0.002 local terms energy: -173.316502 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -587.397467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.397467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.698586 (E_RNA) where: Base-Base interactions energy: -433.758 where: short stacking energy: -164.219 Base-Backbone interact. energy: -0.002 local terms energy: -154.390076 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -581.498483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.498483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.782348 (E_RNA) where: Base-Base interactions energy: -422.963 where: short stacking energy: -161.888 Base-Backbone interact. energy: -0.025 local terms energy: -158.793759 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -539.376066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.376066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.584869 (E_RNA) where: Base-Base interactions energy: -393.221 where: short stacking energy: -140.908 Base-Backbone interact. energy: -0.205 local terms energy: -146.158968 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -521.814088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.814088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.925675 (E_RNA) where: Base-Base interactions energy: -380.776 where: short stacking energy: -142.800 Base-Backbone interact. energy: -0.346 local terms energy: -142.803261 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -527.262562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.262562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.353551 (E_RNA) where: Base-Base interactions energy: -386.271 where: short stacking energy: -140.240 Base-Backbone interact. energy: -0.459 local terms energy: -141.623362 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 1.091 (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: 278 Temperature: 1.250000 Total energy: -474.795044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.795044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.929420 (E_RNA) where: Base-Base interactions energy: -341.385 where: short stacking energy: -118.283 Base-Backbone interact. energy: 1.674 local terms energy: -136.217694 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -476.085636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.085636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.863108 (E_RNA) where: Base-Base interactions energy: -349.373 where: short stacking energy: -126.670 Base-Backbone interact. energy: 0.887 local terms energy: -130.377304 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -35.884 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -440.261886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.261886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.477247 (E_RNA) where: Base-Base interactions energy: -330.076 where: short stacking energy: -119.002 Base-Backbone interact. energy: -0.083 local terms energy: -114.318608 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -35.495 Dist. restrs. and SS energy: 4.215 (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: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -603.970733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.970733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.102609 (E_RNA) where: Base-Base interactions energy: -443.799 where: short stacking energy: -168.378 Base-Backbone interact. energy: -0.041 local terms energy: -160.262243 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -592.509593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.509593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.621486 (E_RNA) where: Base-Base interactions energy: -435.812 where: short stacking energy: -164.692 Base-Backbone interact. energy: -0.157 local terms energy: -156.652236 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -593.833634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.833634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.909241 (E_RNA) where: Base-Base interactions energy: -429.719 where: short stacking energy: -160.891 Base-Backbone interact. energy: -0.218 local terms energy: -163.977853 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -36.157 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -580.175670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.175670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.517723 (E_RNA) where: Base-Base interactions energy: -429.906 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.010 local terms energy: -150.601718 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -517.412086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.412086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.232133 (E_RNA) where: Base-Base interactions energy: -383.823 where: short stacking energy: -142.535 Base-Backbone interact. energy: -0.047 local terms energy: -134.362571 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -529.741255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.741255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.594832 (E_RNA) where: Base-Base interactions energy: -386.126 where: short stacking energy: -144.411 Base-Backbone interact. energy: -0.413 local terms energy: -144.055634 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -500.202816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.202816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.635875 (E_RNA) where: Base-Base interactions energy: -358.500 where: short stacking energy: -132.375 Base-Backbone interact. energy: 0.617 local terms energy: -143.753124 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -38.782 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -467.724840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.724840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.359125 (E_RNA) where: Base-Base interactions energy: -354.564 where: short stacking energy: -130.302 Base-Backbone interact. energy: -0.629 local terms energy: -122.165324 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -33.299 Dist. restrs. and SS energy: 9.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -489.178737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.178737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.126715 (E_RNA) where: Base-Base interactions energy: -364.418 where: short stacking energy: -137.878 Base-Backbone interact. energy: -0.079 local terms energy: -128.769267 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -429.888699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.888699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.582230 (E_RNA) where: Base-Base interactions energy: -326.076 where: short stacking energy: -116.697 Base-Backbone interact. energy: -0.353 local terms energy: -110.153475 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 6.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -600.690910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.690910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.959987 (E_RNA) where: Base-Base interactions energy: -439.456 where: short stacking energy: -166.958 Base-Backbone interact. energy: -0.581 local terms energy: -160.923474 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -599.211498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.211498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.703129 (E_RNA) where: Base-Base interactions energy: -433.309 where: short stacking energy: -167.510 Base-Backbone interact. energy: -0.005 local terms energy: -166.388657 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -52.635 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -582.693477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.693477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.240952 (E_RNA) where: Base-Base interactions energy: -421.789 where: short stacking energy: -159.543 Base-Backbone interact. energy: -0.006 local terms energy: -161.446086 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -578.205808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.205808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.375163 (E_RNA) where: Base-Base interactions energy: -424.856 where: short stacking energy: -165.843 Base-Backbone interact. energy: -0.020 local terms energy: -155.843063 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.344 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -543.263573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.263573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.995663 (E_RNA) where: Base-Base interactions energy: -400.576 where: short stacking energy: -148.152 Base-Backbone interact. energy: 0.268 local terms energy: -143.688375 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -506.760795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.760795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.695663 (E_RNA) where: Base-Base interactions energy: -360.947 where: short stacking energy: -138.713 Base-Backbone interact. energy: -0.209 local terms energy: -146.539277 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -506.921048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.921048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.260987 (E_RNA) where: Base-Base interactions energy: -379.007 where: short stacking energy: -146.709 Base-Backbone interact. energy: 0.046 local terms energy: -132.299301 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: 4.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -470.529334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.529334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.638732 (E_RNA) where: Base-Base interactions energy: -349.433 where: short stacking energy: -132.736 Base-Backbone interact. energy: -0.085 local terms energy: -123.121005 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -35.532 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -518.488594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.488594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.205240 (E_RNA) where: Base-Base interactions energy: -372.917 where: short stacking energy: -142.243 Base-Backbone interact. energy: -0.009 local terms energy: -148.882336 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -41.264 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.604 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -417.378646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.378646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.091561 (E_RNA) where: Base-Base interactions energy: -316.232 where: short stacking energy: -109.385 Base-Backbone interact. energy: 1.553 local terms energy: -110.412776 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -25.438 Dist. restrs. and SS energy: 7.713 (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: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -595.687444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.687444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.791536 (E_RNA) where: Base-Base interactions energy: -432.475 where: short stacking energy: -163.269 Base-Backbone interact. energy: -0.001 local terms energy: -163.314985 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -604.144545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.144545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.261481 (E_RNA) where: Base-Base interactions energy: -440.139 where: short stacking energy: -171.002 Base-Backbone interact. energy: -0.004 local terms energy: -164.117994 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -580.662741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.662741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.943478 (E_RNA) where: Base-Base interactions energy: -426.941 where: short stacking energy: -166.746 Base-Backbone interact. energy: -0.000 local terms energy: -155.448129 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -588.284375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.284375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.004882 (E_RNA) where: Base-Base interactions energy: -431.183 where: short stacking energy: -163.071 Base-Backbone interact. energy: -0.282 local terms energy: -158.159169 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -547.939310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.939310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.662369 (E_RNA) where: Base-Base interactions energy: -402.486 where: short stacking energy: -148.894 Base-Backbone interact. energy: -0.211 local terms energy: -145.965836 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -503.753658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.753658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.281044 (E_RNA) where: Base-Base interactions energy: -375.334 where: short stacking energy: -135.762 Base-Backbone interact. energy: 0.112 local terms energy: -130.059158 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -34.953 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -509.427711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.427711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.799088 (E_RNA) where: Base-Base interactions energy: -388.964 where: short stacking energy: -147.551 Base-Backbone interact. energy: -0.260 local terms energy: -122.574884 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -39.006 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -563.262909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.262909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.216017 (E_RNA) where: Base-Base interactions energy: -414.810 where: short stacking energy: -160.270 Base-Backbone interact. energy: -0.001 local terms energy: -151.739567 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.335 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -462.746027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.746027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.404205 (E_RNA) where: Base-Base interactions energy: -360.937 where: short stacking energy: -128.306 Base-Backbone interact. energy: -0.233 local terms energy: -107.234696 where: bonds (distance) C4'-P energy: -12.184 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -33.034 Dist. restrs. and SS energy: 5.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -418.602449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.602449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.506256 (E_RNA) where: Base-Base interactions energy: -308.538 where: short stacking energy: -111.087 Base-Backbone interact. energy: -0.068 local terms energy: -115.900201 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 5.904 (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: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -605.634345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.634345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.078958 (E_RNA) where: Base-Base interactions energy: -436.328 where: short stacking energy: -167.217 Base-Backbone interact. energy: -0.002 local terms energy: -169.984152 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -597.404452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.404452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.493178 (E_RNA) where: Base-Base interactions energy: -438.170 where: short stacking energy: -166.317 Base-Backbone interact. energy: -0.003 local terms energy: -159.320196 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -581.898949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.898949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.221806 (E_RNA) where: Base-Base interactions energy: -420.591 where: short stacking energy: -161.070 Base-Backbone interact. energy: -0.182 local terms energy: -162.486894 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -588.465511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.465511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.746430 (E_RNA) where: Base-Base interactions energy: -432.228 where: short stacking energy: -168.993 Base-Backbone interact. energy: -0.001 local terms energy: -156.796137 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -515.321035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.321035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.281656 (E_RNA) where: Base-Base interactions energy: -379.847 where: short stacking energy: -148.922 Base-Backbone interact. energy: -1.435 local terms energy: -135.999868 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -35.267 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -521.736145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.736145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.656320 (E_RNA) where: Base-Base interactions energy: -388.453 where: short stacking energy: -142.913 Base-Backbone interact. energy: -0.583 local terms energy: -137.620601 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: 4.920 (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: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -567.766060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.766060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.909152 (E_RNA) where: Base-Base interactions energy: -418.628 where: short stacking energy: -161.785 Base-Backbone interact. energy: -0.007 local terms energy: -150.404133 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -491.046523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.046523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.007726 (E_RNA) where: Base-Base interactions energy: -360.961 where: short stacking energy: -131.115 Base-Backbone interact. energy: -0.415 local terms energy: -134.631252 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -34.292 Dist. restrs. and SS energy: 4.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -421.002921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.002921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.009574 (E_RNA) where: Base-Base interactions energy: -313.449 where: short stacking energy: -111.405 Base-Backbone interact. energy: -0.517 local terms energy: -115.044275 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -28.541 Dist. restrs. and SS energy: 8.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -447.030930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.030930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.075900 (E_RNA) where: Base-Base interactions energy: -343.260 where: short stacking energy: -126.110 Base-Backbone interact. energy: -0.540 local terms energy: -106.275510 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -34.083 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -606.416843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.416843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.649011 (E_RNA) where: Base-Base interactions energy: -446.589 where: short stacking energy: -167.315 Base-Backbone interact. energy: -0.001 local terms energy: -162.788045 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.729 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -598.791686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.791686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.909237 (E_RNA) where: Base-Base interactions energy: -433.585 where: short stacking energy: -165.844 Base-Backbone interact. energy: -0.049 local terms energy: -165.518483 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -591.089474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.089474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.747749 (E_RNA) where: Base-Base interactions energy: -430.081 where: short stacking energy: -166.123 Base-Backbone interact. energy: -0.726 local terms energy: -161.542973 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -588.071067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.071067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.583665 (E_RNA) where: Base-Base interactions energy: -427.767 where: short stacking energy: -165.228 Base-Backbone interact. energy: -0.002 local terms energy: -160.815500 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -518.249078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.249078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.896294 (E_RNA) where: Base-Base interactions energy: -384.653 where: short stacking energy: -137.172 Base-Backbone interact. energy: -0.470 local terms energy: -133.773654 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -569.437319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.437319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.070640 (E_RNA) where: Base-Base interactions energy: -415.228 where: short stacking energy: -157.559 Base-Backbone interact. energy: -0.453 local terms energy: -154.389564 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -500.039968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.039968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.202225 (E_RNA) where: Base-Base interactions energy: -378.867 where: short stacking energy: -133.670 Base-Backbone interact. energy: -0.874 local terms energy: -125.461527 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -35.262 Dist. restrs. and SS energy: 5.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -502.509658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.509658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.587453 (E_RNA) where: Base-Base interactions energy: -374.604 where: short stacking energy: -141.461 Base-Backbone interact. energy: -0.586 local terms energy: -130.396858 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -414.308940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.308940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.746622 (E_RNA) where: Base-Base interactions energy: -309.517 where: short stacking energy: -113.395 Base-Backbone interact. energy: -0.518 local terms energy: -112.711936 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -27.115 Dist. restrs. and SS energy: 8.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -439.630402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.630402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.432410 (E_RNA) where: Base-Base interactions energy: -340.854 where: short stacking energy: -119.808 Base-Backbone interact. energy: 0.731 local terms energy: -109.310270 where: bonds (distance) C4'-P energy: -11.280 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 9.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -600.259823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.259823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.743197 (E_RNA) where: Base-Base interactions energy: -438.255 where: short stacking energy: -168.267 Base-Backbone interact. energy: -0.007 local terms energy: -162.481577 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -596.098460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.098460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.465937 (E_RNA) where: Base-Base interactions energy: -428.272 where: short stacking energy: -164.003 Base-Backbone interact. energy: -0.012 local terms energy: -168.580055 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -582.349485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.349485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.944789 (E_RNA) where: Base-Base interactions energy: -429.872 where: short stacking energy: -164.496 Base-Backbone interact. energy: -0.000 local terms energy: -153.072368 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -580.252613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.252613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.283473 (E_RNA) where: Base-Base interactions energy: -437.425 where: short stacking energy: -166.122 Base-Backbone interact. energy: -0.122 local terms energy: -142.736041 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -573.532736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.532736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.359275 (E_RNA) where: Base-Base interactions energy: -410.978 where: short stacking energy: -158.617 Base-Backbone interact. energy: -0.484 local terms energy: -162.896718 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -511.713682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.713682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.706386 (E_RNA) where: Base-Base interactions energy: -375.386 where: short stacking energy: -135.445 Base-Backbone interact. energy: 1.381 local terms energy: -138.700972 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -36.282 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -512.809838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.809838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.840356 (E_RNA) where: Base-Base interactions energy: -375.334 where: short stacking energy: -136.530 Base-Backbone interact. energy: 1.582 local terms energy: -141.088484 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -504.521687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.521687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.814669 (E_RNA) where: Base-Base interactions energy: -367.391 where: short stacking energy: -134.690 Base-Backbone interact. energy: 0.117 local terms energy: -140.540512 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -37.316 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -452.844627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.844627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.793631 (E_RNA) where: Base-Base interactions energy: -332.476 where: short stacking energy: -125.847 Base-Backbone interact. energy: -0.128 local terms energy: -129.189626 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -32.622 Dist. restrs. and SS energy: 8.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -406.837625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.837625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.894711 (E_RNA) where: Base-Base interactions energy: -304.275 where: short stacking energy: -107.760 Base-Backbone interact. energy: 0.009 local terms energy: -111.968279 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -25.526 Dist. restrs. and SS energy: 9.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -599.378159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.378159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.525793 (E_RNA) where: Base-Base interactions energy: -435.826 where: short stacking energy: -170.543 Base-Backbone interact. energy: -0.004 local terms energy: -163.695165 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -604.200293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.200293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.782171 (E_RNA) where: Base-Base interactions energy: -431.583 where: short stacking energy: -168.321 Base-Backbone interact. energy: -0.084 local terms energy: -175.529005 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.414 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -588.887819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.887819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.223659 (E_RNA) where: Base-Base interactions energy: -432.354 where: short stacking energy: -168.969 Base-Backbone interact. energy: -0.006 local terms energy: -156.868101 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -586.904848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.904848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.386200 (E_RNA) where: Base-Base interactions energy: -427.185 where: short stacking energy: -167.683 Base-Backbone interact. energy: -0.015 local terms energy: -160.408970 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -572.722650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.722650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.189040 (E_RNA) where: Base-Base interactions energy: -422.855 where: short stacking energy: -162.097 Base-Backbone interact. energy: -0.013 local terms energy: -150.320405 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -519.348067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.348067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.500374 (E_RNA) where: Base-Base interactions energy: -399.947 where: short stacking energy: -145.049 Base-Backbone interact. energy: -0.277 local terms energy: -120.276743 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -488.756462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.756462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.016749 (E_RNA) where: Base-Base interactions energy: -362.036 where: short stacking energy: -130.850 Base-Backbone interact. energy: -0.368 local terms energy: -127.612398 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 1.260 (S_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: 285 Temperature: 1.250000 Total energy: -495.459311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.459311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.633336 (E_RNA) where: Base-Base interactions energy: -369.165 where: short stacking energy: -135.013 Base-Backbone interact. energy: -0.777 local terms energy: -129.691081 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 4.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -444.220177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.220177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.917438 (E_RNA) where: Base-Base interactions energy: -339.002 where: short stacking energy: -124.775 Base-Backbone interact. energy: -0.943 local terms energy: -105.972222 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -30.137 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -386.476689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.476689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.713860 (E_RNA) where: Base-Base interactions energy: -284.567 where: short stacking energy: -102.615 Base-Backbone interact. energy: 1.334 local terms energy: -120.480844 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -26.289 Dist. restrs. and SS energy: 17.237 (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: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -606.451589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.451589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.056740 (E_RNA) where: Base-Base interactions energy: -440.767 where: short stacking energy: -169.690 Base-Backbone interact. energy: -0.124 local terms energy: -166.270935 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -589.310822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.310822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.570755 (E_RNA) where: Base-Base interactions energy: -423.857 where: short stacking energy: -159.427 Base-Backbone interact. energy: -0.123 local terms energy: -165.590311 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -46.272 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -597.567737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.567737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.737006 (E_RNA) where: Base-Base interactions energy: -434.043 where: short stacking energy: -163.826 Base-Backbone interact. energy: -0.002 local terms energy: -163.691851 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -578.914277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.914277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.402105 (E_RNA) where: Base-Base interactions energy: -429.121 where: short stacking energy: -164.557 Base-Backbone interact. energy: -0.027 local terms energy: -150.253819 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -508.712839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.712839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.527612 (E_RNA) where: Base-Base interactions energy: -375.091 where: short stacking energy: -137.275 Base-Backbone interact. energy: 1.043 local terms energy: -135.479141 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -33.795 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -565.189915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.189915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.871862 (E_RNA) where: Base-Base interactions energy: -412.660 where: short stacking energy: -151.232 Base-Backbone interact. energy: 3.144 local terms energy: -156.355875 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -499.735523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.735523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.808122 (E_RNA) where: Base-Base interactions energy: -377.471 where: short stacking energy: -142.638 Base-Backbone interact. energy: 1.819 local terms energy: -127.155394 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -35.020 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -474.711798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.711798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.726503 (E_RNA) where: Base-Base interactions energy: -360.421 where: short stacking energy: -130.803 Base-Backbone interact. energy: 1.518 local terms energy: -117.823517 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -33.798 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -438.359685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.359685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.885191 (E_RNA) where: Base-Base interactions energy: -332.171 where: short stacking energy: -123.257 Base-Backbone interact. energy: 1.913 local terms energy: -115.754217 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -31.971 Dist. restrs. and SS energy: 6.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -405.616087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.616087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.321632 (E_RNA) where: Base-Base interactions energy: -307.755 where: short stacking energy: -107.942 Base-Backbone interact. energy: 0.698 local terms energy: -115.264071 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -27.633 Dist. restrs. and SS energy: 16.706 (S_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: 287 Temperature: 0.900000 Total energy: -599.132335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.132335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.308765 (E_RNA) where: Base-Base interactions energy: -435.931 where: short stacking energy: -161.240 Base-Backbone interact. energy: -0.002 local terms energy: -163.375701 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -583.873440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.873440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.593482 (E_RNA) where: Base-Base interactions energy: -426.649 where: short stacking energy: -163.350 Base-Backbone interact. energy: -0.001 local terms energy: -157.942857 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -590.563105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.563105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.843454 (E_RNA) where: Base-Base interactions energy: -425.360 where: short stacking energy: -161.896 Base-Backbone interact. energy: -0.005 local terms energy: -165.547248 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -578.072693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.072693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.355057 (E_RNA) where: Base-Base interactions energy: -423.344 where: short stacking energy: -161.986 Base-Backbone interact. energy: -0.157 local terms energy: -154.853149 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -519.209194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.209194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.853388 (E_RNA) where: Base-Base interactions energy: -385.231 where: short stacking energy: -142.660 Base-Backbone interact. energy: -0.451 local terms energy: -135.171140 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -35.861 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -565.953730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.953730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.034702 (E_RNA) where: Base-Base interactions energy: -419.199 where: short stacking energy: -152.414 Base-Backbone interact. energy: 0.087 local terms energy: -146.922904 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -35.859 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -509.898972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.898972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.673325 (E_RNA) where: Base-Base interactions energy: -369.353 where: short stacking energy: -130.313 Base-Backbone interact. energy: -0.499 local terms energy: -140.821109 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -511.189344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.189344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.119251 (E_RNA) where: Base-Base interactions energy: -377.520 where: short stacking energy: -133.427 Base-Backbone interact. energy: 0.497 local terms energy: -135.096662 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -33.815 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -452.199338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.199338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.952413 (E_RNA) where: Base-Base interactions energy: -336.212 where: short stacking energy: -121.682 Base-Backbone interact. energy: 1.123 local terms energy: -119.864150 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -31.700 Dist. restrs. and SS energy: 2.753 (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: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -374.582188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.582188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.887666 (E_RNA) where: Base-Base interactions energy: -288.705 where: short stacking energy: -104.850 Base-Backbone interact. energy: 2.957 local terms energy: -108.139564 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -28.383 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: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -601.262478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.262478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.482296 (E_RNA) where: Base-Base interactions energy: -442.992 where: short stacking energy: -167.596 Base-Backbone interact. energy: -0.012 local terms energy: -158.477862 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -590.288600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.288600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.626486 (E_RNA) where: Base-Base interactions energy: -436.548 where: short stacking energy: -166.085 Base-Backbone interact. energy: -0.245 local terms energy: -153.833098 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -595.352798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.352798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.132227 (E_RNA) where: Base-Base interactions energy: -432.488 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.001 local terms energy: -163.642761 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -580.315129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.315129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.501761 (E_RNA) where: Base-Base interactions energy: -426.151 where: short stacking energy: -161.265 Base-Backbone interact. energy: -0.158 local terms energy: -154.192392 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -577.001957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.001957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.641221 (E_RNA) where: Base-Base interactions energy: -422.284 where: short stacking energy: -157.546 Base-Backbone interact. energy: -0.003 local terms energy: -155.354126 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -521.986958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.986958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.702455 (E_RNA) where: Base-Base interactions energy: -396.416 where: short stacking energy: -147.564 Base-Backbone interact. energy: -1.067 local terms energy: -125.219747 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -492.540309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.540309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.216854 (E_RNA) where: Base-Base interactions energy: -356.488 where: short stacking energy: -129.659 Base-Backbone interact. energy: 2.971 local terms energy: -141.699763 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -37.687 Dist. restrs. and SS energy: 2.677 (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: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -494.425216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.425216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.045627 (E_RNA) where: Base-Base interactions energy: -365.077 where: short stacking energy: -135.587 Base-Backbone interact. energy: 0.011 local terms energy: -130.979042 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -450.857602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.857602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.669903 (E_RNA) where: Base-Base interactions energy: -337.539 where: short stacking energy: -126.770 Base-Backbone interact. energy: 0.498 local terms energy: -126.628996 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 12.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -382.427724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.427724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.302960 (E_RNA) where: Base-Base interactions energy: -275.256 where: short stacking energy: -101.395 Base-Backbone interact. energy: -2.060 local terms energy: -114.986905 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -23.044 Dist. restrs. and SS energy: 9.875 (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: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -600.800656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.800656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.075735 (E_RNA) where: Base-Base interactions energy: -447.996 where: short stacking energy: -172.707 Base-Backbone interact. energy: -0.002 local terms energy: -153.078264 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -599.638136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.638136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.764376 (E_RNA) where: Base-Base interactions energy: -437.398 where: short stacking energy: -167.078 Base-Backbone interact. energy: -0.000 local terms energy: -162.365479 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -589.099338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.099338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.812753 (E_RNA) where: Base-Base interactions energy: -437.795 where: short stacking energy: -161.301 Base-Backbone interact. energy: -0.042 local terms energy: -152.189208 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -588.155418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.155418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.839449 (E_RNA) where: Base-Base interactions energy: -428.745 where: short stacking energy: -168.122 Base-Backbone interact. energy: -0.004 local terms energy: -160.673252 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -575.414664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.414664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.022768 (E_RNA) where: Base-Base interactions energy: -426.377 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.411 local terms energy: -150.063317 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -512.520322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.520322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.393688 (E_RNA) where: Base-Base interactions energy: -375.875 where: short stacking energy: -132.516 Base-Backbone interact. energy: 4.024 local terms energy: -141.542201 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -527.765283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.765283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.332226 (E_RNA) where: Base-Base interactions energy: -389.851 where: short stacking energy: -142.444 Base-Backbone interact. energy: 1.585 local terms energy: -141.065576 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -40.126 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -501.149448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.149448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.310631 (E_RNA) where: Base-Base interactions energy: -376.367 where: short stacking energy: -139.877 Base-Backbone interact. energy: 0.725 local terms energy: -126.669315 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -37.855 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -456.174994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.174994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.707207 (E_RNA) where: Base-Base interactions energy: -337.246 where: short stacking energy: -120.938 Base-Backbone interact. energy: -0.059 local terms energy: -123.401406 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -31.658 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -383.371545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.371545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.137294 (E_RNA) where: Base-Base interactions energy: -276.234 where: short stacking energy: -93.897 Base-Backbone interact. energy: -0.082 local terms energy: -117.822089 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -29.486 Dist. restrs. and SS energy: 10.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -597.908362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.908362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.170286 (E_RNA) where: Base-Base interactions energy: -438.478 where: short stacking energy: -165.554 Base-Backbone interact. energy: -0.006 local terms energy: -159.686151 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -51.935 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -599.695428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.695428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.011206 (E_RNA) where: Base-Base interactions energy: -436.272 where: short stacking energy: -165.229 Base-Backbone interact. energy: -0.004 local terms energy: -163.735388 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -593.303637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.303637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.540268 (E_RNA) where: Base-Base interactions energy: -432.696 where: short stacking energy: -165.313 Base-Backbone interact. energy: -0.002 local terms energy: -160.841669 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -51.846 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -583.249809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.249809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.421199 (E_RNA) where: Base-Base interactions energy: -430.791 where: short stacking energy: -163.975 Base-Backbone interact. energy: -0.007 local terms energy: -152.622733 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -579.266694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.266694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.602175 (E_RNA) where: Base-Base interactions energy: -432.197 where: short stacking energy: -165.852 Base-Backbone interact. energy: -0.006 local terms energy: -147.398722 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -510.339704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.339704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.575013 (E_RNA) where: Base-Base interactions energy: -370.198 where: short stacking energy: -138.564 Base-Backbone interact. energy: -0.585 local terms energy: -140.792043 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -525.212861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.212861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.099756 (E_RNA) where: Base-Base interactions energy: -384.968 where: short stacking energy: -141.122 Base-Backbone interact. energy: 0.216 local terms energy: -141.970303 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -503.151116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.151116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.606694 (E_RNA) where: Base-Base interactions energy: -359.812 where: short stacking energy: -135.425 Base-Backbone interact. energy: 1.724 local terms energy: -147.518676 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -428.961108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.961108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.596909 (E_RNA) where: Base-Base interactions energy: -329.409 where: short stacking energy: -114.803 Base-Backbone interact. energy: -0.305 local terms energy: -101.882898 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -27.304 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -377.997311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.997311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.196196 (E_RNA) where: Base-Base interactions energy: -296.266 where: short stacking energy: -100.642 Base-Backbone interact. energy: -0.898 local terms energy: -87.064059 where: bonds (distance) C4'-P energy: -11.083 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -23.164 Dist. restrs. and SS energy: 6.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -602.589489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.589489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.719946 (E_RNA) where: Base-Base interactions energy: -443.791 where: short stacking energy: -166.664 Base-Backbone interact. energy: -0.242 local terms energy: -158.687391 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -596.299534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.299534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.579698 (E_RNA) where: Base-Base interactions energy: -431.900 where: short stacking energy: -160.051 Base-Backbone interact. energy: -0.289 local terms energy: -165.911780 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -590.019312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.019312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.148665 (E_RNA) where: Base-Base interactions energy: -433.755 where: short stacking energy: -163.042 Base-Backbone interact. energy: -0.002 local terms energy: -156.391626 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -581.459462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.459462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.539428 (E_RNA) where: Base-Base interactions energy: -431.859 where: short stacking energy: -165.728 Base-Backbone interact. energy: -0.004 local terms energy: -149.677199 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -575.751081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.751081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.217700 (E_RNA) where: Base-Base interactions energy: -418.577 where: short stacking energy: -165.229 Base-Backbone interact. energy: -0.575 local terms energy: -157.318560 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -510.811643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.811643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.914848 (E_RNA) where: Base-Base interactions energy: -391.099 where: short stacking energy: -139.005 Base-Backbone interact. energy: 0.848 local terms energy: -125.687796 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -35.391 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.024 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -502.606425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.606425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.273419 (E_RNA) where: Base-Base interactions energy: -376.676 where: short stacking energy: -141.522 Base-Backbone interact. energy: -0.537 local terms energy: -128.060675 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -498.324458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.324458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.188244 (E_RNA) where: Base-Base interactions energy: -371.458 where: short stacking energy: -136.060 Base-Backbone interact. energy: -1.000 local terms energy: -127.729734 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -443.928640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.928640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.624465 (E_RNA) where: Base-Base interactions energy: -333.228 where: short stacking energy: -120.706 Base-Backbone interact. energy: 2.463 local terms energy: -117.853442 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -25.770 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.995 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -380.058598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.058598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.410406 (E_RNA) where: Base-Base interactions energy: -297.761 where: short stacking energy: -102.775 Base-Backbone interact. energy: 1.348 local terms energy: -93.997464 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -4.952 tors. eta vs tors. theta energy: -23.018 Dist. restrs. and SS energy: 10.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -608.310471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.310471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.443371 (E_RNA) where: Base-Base interactions energy: -441.787 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.001 local terms energy: -166.655836 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -596.731477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.731477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.970153 (E_RNA) where: Base-Base interactions energy: -433.799 where: short stacking energy: -167.672 Base-Backbone interact. energy: -0.001 local terms energy: -165.466400 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -52.341 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.296 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -582.175852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.175852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.460569 (E_RNA) where: Base-Base interactions energy: -424.894 where: short stacking energy: -163.103 Base-Backbone interact. energy: -0.001 local terms energy: -157.565614 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -584.213249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.213249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.153899 (E_RNA) where: Base-Base interactions energy: -428.387 where: short stacking energy: -164.549 Base-Backbone interact. energy: -0.002 local terms energy: -156.764141 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -569.062328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.062328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.030301 (E_RNA) where: Base-Base interactions energy: -418.897 where: short stacking energy: -158.509 Base-Backbone interact. energy: -0.001 local terms energy: -151.132834 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -513.179666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.179666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.126515 (E_RNA) where: Base-Base interactions energy: -379.427 where: short stacking energy: -143.334 Base-Backbone interact. energy: -1.000 local terms energy: -138.907735 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 4.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -501.145881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.145881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.874785 (E_RNA) where: Base-Base interactions energy: -372.002 where: short stacking energy: -138.353 Base-Backbone interact. energy: -0.302 local terms energy: -133.570728 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 4.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -507.477406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.477406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.325616 (E_RNA) where: Base-Base interactions energy: -376.855 where: short stacking energy: -133.138 Base-Backbone interact. energy: 2.129 local terms energy: -134.600264 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -426.089847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.089847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.487483 (E_RNA) where: Base-Base interactions energy: -324.275 where: short stacking energy: -111.992 Base-Backbone interact. energy: 0.312 local terms energy: -122.974187 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -29.785 Dist. restrs. and SS energy: 18.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.450 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -389.319259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.319259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.371362 (E_RNA) where: Base-Base interactions energy: -277.164 where: short stacking energy: -95.908 Base-Backbone interact. energy: -0.414 local terms energy: -121.794000 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -26.091 Dist. restrs. and SS energy: 10.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -597.183142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.183142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.356247 (E_RNA) where: Base-Base interactions energy: -436.087 where: short stacking energy: -169.489 Base-Backbone interact. energy: -0.239 local terms energy: -161.961777 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -594.485763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.485763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.005705 (E_RNA) where: Base-Base interactions energy: -432.218 where: short stacking energy: -161.869 Base-Backbone interact. energy: -0.003 local terms energy: -164.725869 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.941 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -581.758566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.758566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.296818 (E_RNA) where: Base-Base interactions energy: -423.907 where: short stacking energy: -160.022 Base-Backbone interact. energy: -0.297 local terms energy: -158.092795 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -587.935150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.935150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.279937 (E_RNA) where: Base-Base interactions energy: -431.282 where: short stacking energy: -163.980 Base-Backbone interact. energy: -0.001 local terms energy: -156.996389 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -593.371657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.371657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.488922 (E_RNA) where: Base-Base interactions energy: -428.546 where: short stacking energy: -162.426 Base-Backbone interact. energy: -0.003 local terms energy: -164.939881 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -53.398 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -511.351299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.351299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.587789 (E_RNA) where: Base-Base interactions energy: -378.973 where: short stacking energy: -132.568 Base-Backbone interact. energy: 1.458 local terms energy: -137.073098 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -35.036 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -506.591896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.591896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.340756 (E_RNA) where: Base-Base interactions energy: -377.910 where: short stacking energy: -132.823 Base-Backbone interact. energy: -0.657 local terms energy: -134.202174 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -37.801 Dist. restrs. and SS energy: 5.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -497.749917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.749917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.131411 (E_RNA) where: Base-Base interactions energy: -375.800 where: short stacking energy: -139.072 Base-Backbone interact. energy: 2.129 local terms energy: -126.460446 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -33.882 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -440.033418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.033418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.300956 (E_RNA) where: Base-Base interactions energy: -328.277 where: short stacking energy: -107.262 Base-Backbone interact. energy: -0.072 local terms energy: -117.802944 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -30.949 Dist. restrs. and SS energy: 5.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -400.983530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.983530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.274313 (E_RNA) where: Base-Base interactions energy: -315.357 where: short stacking energy: -115.309 Base-Backbone interact. energy: 2.902 local terms energy: -97.819556 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -24.593 Dist. restrs. and SS energy: 9.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -603.807996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.807996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.973768 (E_RNA) where: Base-Base interactions energy: -434.444 where: short stacking energy: -164.287 Base-Backbone interact. energy: -0.003 local terms energy: -169.527084 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -598.601762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.601762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.829651 (E_RNA) where: Base-Base interactions energy: -435.829 where: short stacking energy: -169.386 Base-Backbone interact. energy: -0.041 local terms energy: -162.959345 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -590.242577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.242577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.425690 (E_RNA) where: Base-Base interactions energy: -430.044 where: short stacking energy: -164.879 Base-Backbone interact. energy: -0.042 local terms energy: -160.339904 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -590.761955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.761955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.950828 (E_RNA) where: Base-Base interactions energy: -430.711 where: short stacking energy: -161.763 Base-Backbone interact. energy: -0.001 local terms energy: -160.238587 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -586.584364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.584364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.212083 (E_RNA) where: Base-Base interactions energy: -422.899 where: short stacking energy: -162.839 Base-Backbone interact. energy: -0.002 local terms energy: -164.310576 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -51.900 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -507.593038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.593038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.638945 (E_RNA) where: Base-Base interactions energy: -369.889 where: short stacking energy: -134.494 Base-Backbone interact. energy: -1.721 local terms energy: -141.028740 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -37.582 Dist. restrs. and SS energy: 5.046 (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: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -510.007026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.007026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.560261 (E_RNA) where: Base-Base interactions energy: -372.270 where: short stacking energy: -132.781 Base-Backbone interact. energy: -0.373 local terms energy: -137.917414 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -504.405253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.405253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.766429 (E_RNA) where: Base-Base interactions energy: -371.660 where: short stacking energy: -138.165 Base-Backbone interact. energy: -0.050 local terms energy: -136.253449 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.197 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -393.164048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.164048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.988314 (E_RNA) where: Base-Base interactions energy: -294.579 where: short stacking energy: -101.136 Base-Backbone interact. energy: 1.541 local terms energy: -109.949935 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -23.658 Dist. restrs. and SS energy: 9.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -444.167869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.167869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.242581 (E_RNA) where: Base-Base interactions energy: -342.230 where: short stacking energy: -115.646 Base-Backbone interact. energy: 1.995 local terms energy: -107.007158 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -28.308 Dist. restrs. and SS energy: 3.075 (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: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -608.315986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.315986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.929728 (E_RNA) where: Base-Base interactions energy: -444.497 where: short stacking energy: -169.543 Base-Backbone interact. energy: -0.001 local terms energy: -164.978292 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -592.883314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.883314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.237253 (E_RNA) where: Base-Base interactions energy: -432.713 where: short stacking energy: -163.400 Base-Backbone interact. energy: -0.000 local terms energy: -160.523832 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -586.903712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.903712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.389063 (E_RNA) where: Base-Base interactions energy: -428.363 where: short stacking energy: -166.355 Base-Backbone interact. energy: -0.123 local terms energy: -158.902961 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -579.436230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.436230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.640711 (E_RNA) where: Base-Base interactions energy: -432.858 where: short stacking energy: -168.443 Base-Backbone interact. energy: -0.002 local terms energy: -146.780687 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -581.956649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.956649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.125907 (E_RNA) where: Base-Base interactions energy: -425.014 where: short stacking energy: -162.064 Base-Backbone interact. energy: -0.043 local terms energy: -157.068771 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -517.446057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.446057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.954427 (E_RNA) where: Base-Base interactions energy: -382.722 where: short stacking energy: -140.677 Base-Backbone interact. energy: -0.437 local terms energy: -136.795611 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -521.772629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.772629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.933806 (E_RNA) where: Base-Base interactions energy: -395.890 where: short stacking energy: -145.404 Base-Backbone interact. energy: 0.193 local terms energy: -128.237538 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -500.070017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.070017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.314184 (E_RNA) where: Base-Base interactions energy: -385.571 where: short stacking energy: -138.933 Base-Backbone interact. energy: -0.250 local terms energy: -122.315669 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.822 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -417.387287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.387287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.241990 (E_RNA) where: Base-Base interactions energy: -305.933 where: short stacking energy: -107.130 Base-Backbone interact. energy: 10.154 local terms energy: -125.960969 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -27.573 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -424.306845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.306845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.595260 (E_RNA) where: Base-Base interactions energy: -306.363 where: short stacking energy: -112.877 Base-Backbone interact. energy: -0.123 local terms energy: -127.109400 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -30.530 Dist. restrs. and SS energy: 9.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -594.145897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.145897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.429106 (E_RNA) where: Base-Base interactions energy: -431.686 where: short stacking energy: -165.406 Base-Backbone interact. energy: -0.000 local terms energy: -162.742711 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -599.017090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.017090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.373733 (E_RNA) where: Base-Base interactions energy: -437.540 where: short stacking energy: -170.598 Base-Backbone interact. energy: -0.003 local terms energy: -162.191527 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -584.011832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.011832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.318696 (E_RNA) where: Base-Base interactions energy: -424.106 where: short stacking energy: -157.919 Base-Backbone interact. energy: -0.002 local terms energy: -160.210005 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -588.730727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.730727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.983042 (E_RNA) where: Base-Base interactions energy: -428.830 where: short stacking energy: -159.430 Base-Backbone interact. energy: -0.001 local terms energy: -160.151692 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -52.598 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -596.889509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.889509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.268480 (E_RNA) where: Base-Base interactions energy: -420.318 where: short stacking energy: -162.097 Base-Backbone interact. energy: -0.001 local terms energy: -176.949339 where: bonds (distance) C4'-P energy: -32.091 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -522.450327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.450327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.865644 (E_RNA) where: Base-Base interactions energy: -385.421 where: short stacking energy: -132.357 Base-Backbone interact. energy: 0.772 local terms energy: -138.216805 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -534.203738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.203738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.001555 (E_RNA) where: Base-Base interactions energy: -397.229 where: short stacking energy: -143.895 Base-Backbone interact. energy: -0.452 local terms energy: -139.214960 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -43.401 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -504.225180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.225180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.194426 (E_RNA) where: Base-Base interactions energy: -379.140 where: short stacking energy: -141.374 Base-Backbone interact. energy: -1.114 local terms energy: -127.940242 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 3.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -435.219112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.219112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.048386 (E_RNA) where: Base-Base interactions energy: -333.043 where: short stacking energy: -109.358 Base-Backbone interact. energy: 0.195 local terms energy: -108.199843 where: bonds (distance) C4'-P energy: -12.072 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -31.650 Dist. restrs. and SS energy: 5.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -410.526552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.526552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.406884 (E_RNA) where: Base-Base interactions energy: -314.580 where: short stacking energy: -107.924 Base-Backbone interact. energy: -0.211 local terms energy: -102.615855 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -7.026 tors. eta vs tors. theta energy: -26.447 Dist. restrs. and SS energy: 6.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -604.686142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.686142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.434211 (E_RNA) where: Base-Base interactions energy: -431.160 where: short stacking energy: -164.766 Base-Backbone interact. energy: -0.041 local terms energy: -174.233414 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -34.444 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -51.769 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -601.569379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.569379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.079810 (E_RNA) where: Base-Base interactions energy: -432.944 where: short stacking energy: -168.553 Base-Backbone interact. energy: -0.001 local terms energy: -169.134593 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -587.040735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.040735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.216706 (E_RNA) where: Base-Base interactions energy: -427.638 where: short stacking energy: -164.641 Base-Backbone interact. energy: -0.243 local terms energy: -159.335711 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -589.248038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.248038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.427751 (E_RNA) where: Base-Base interactions energy: -429.680 where: short stacking energy: -168.850 Base-Backbone interact. energy: -0.629 local terms energy: -160.561968 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -593.579764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.579764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.877605 (E_RNA) where: Base-Base interactions energy: -425.616 where: short stacking energy: -168.074 Base-Backbone interact. energy: -0.001 local terms energy: -168.260163 where: bonds (distance) C4'-P energy: -31.201 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -534.358066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.358066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.314424 (E_RNA) where: Base-Base interactions energy: -395.155 where: short stacking energy: -144.453 Base-Backbone interact. energy: -0.513 local terms energy: -140.699131 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -523.392896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.392896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.154288 (E_RNA) where: Base-Base interactions energy: -392.959 where: short stacking energy: -142.635 Base-Backbone interact. energy: 0.152 local terms energy: -132.348076 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -35.684 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -507.001654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.001654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.944223 (E_RNA) where: Base-Base interactions energy: -380.499 where: short stacking energy: -139.337 Base-Backbone interact. energy: -0.125 local terms energy: -131.320765 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -39.357 Dist. restrs. and SS energy: 4.943 (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: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -431.325204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.325204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.198076 (E_RNA) where: Base-Base interactions energy: -330.850 where: short stacking energy: -118.739 Base-Backbone interact. energy: 4.004 local terms energy: -107.352876 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -7.153 tors. eta vs tors. theta energy: -30.716 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -412.831703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.831703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.995287 (E_RNA) where: Base-Base interactions energy: -305.071 where: short stacking energy: -111.042 Base-Backbone interact. energy: 0.615 local terms energy: -115.539711 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -24.967 Dist. restrs. and SS energy: 7.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -609.519633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.519633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.109405 (E_RNA) where: Base-Base interactions energy: -446.429 where: short stacking energy: -174.435 Base-Backbone interact. energy: -0.001 local terms energy: -163.679843 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -599.199879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.199879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.646438 (E_RNA) where: Base-Base interactions energy: -434.538 where: short stacking energy: -164.581 Base-Backbone interact. energy: -0.081 local terms energy: -165.027046 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -583.694130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.694130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.851915 (E_RNA) where: Base-Base interactions energy: -422.118 where: short stacking energy: -163.701 Base-Backbone interact. energy: -0.001 local terms energy: -161.733598 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -582.502159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.502159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.661339 (E_RNA) where: Base-Base interactions energy: -427.822 where: short stacking energy: -163.708 Base-Backbone interact. energy: -0.002 local terms energy: -154.836927 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -580.230290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.230290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.480625 (E_RNA) where: Base-Base interactions energy: -425.970 where: short stacking energy: -162.813 Base-Backbone interact. energy: -0.165 local terms energy: -154.345925 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -515.217989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.217989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.067262 (E_RNA) where: Base-Base interactions energy: -381.154 where: short stacking energy: -138.378 Base-Backbone interact. energy: 0.153 local terms energy: -138.715687 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -511.102289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.102289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.594811 (E_RNA) where: Base-Base interactions energy: -383.663 where: short stacking energy: -135.148 Base-Backbone interact. energy: 2.136 local terms energy: -134.067431 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -41.838 Dist. restrs. and SS energy: 4.493 (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: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -509.979204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.979204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.109270 (E_RNA) where: Base-Base interactions energy: -379.504 where: short stacking energy: -142.976 Base-Backbone interact. energy: 0.114 local terms energy: -137.718543 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 7.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -422.300424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.300424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.962671 (E_RNA) where: Base-Base interactions energy: -328.763 where: short stacking energy: -116.046 Base-Backbone interact. energy: 0.650 local terms energy: -101.287968 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -11.159 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -24.309 Dist. restrs. and SS energy: 6.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -410.879016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.879016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.758517 (E_RNA) where: Base-Base interactions energy: -305.568 where: short stacking energy: -110.373 Base-Backbone interact. energy: -0.123 local terms energy: -109.067615 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -25.653 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -603.761716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.761716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.951679 (E_RNA) where: Base-Base interactions energy: -432.525 where: short stacking energy: -168.038 Base-Backbone interact. energy: -0.000 local terms energy: -171.426397 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -590.844423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.844423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.215617 (E_RNA) where: Base-Base interactions energy: -437.495 where: short stacking energy: -167.203 Base-Backbone interact. energy: -0.001 local terms energy: -157.388365 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.668 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -589.280005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.280005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.557327 (E_RNA) where: Base-Base interactions energy: -430.668 where: short stacking energy: -172.177 Base-Backbone interact. energy: -0.582 local terms energy: -158.307546 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -583.503904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.503904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.784406 (E_RNA) where: Base-Base interactions energy: -425.704 where: short stacking energy: -160.003 Base-Backbone interact. energy: -0.001 local terms energy: -158.079286 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -586.068052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.068052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.371031 (E_RNA) where: Base-Base interactions energy: -430.359 where: short stacking energy: -163.370 Base-Backbone interact. energy: -0.001 local terms energy: -156.011181 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -523.832017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.832017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.137675 (E_RNA) where: Base-Base interactions energy: -381.637 where: short stacking energy: -143.705 Base-Backbone interact. energy: -0.502 local terms energy: -143.998710 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -37.246 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -518.722559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.722559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.519533 (E_RNA) where: Base-Base interactions energy: -389.782 where: short stacking energy: -143.005 Base-Backbone interact. energy: 1.113 local terms energy: -133.032388 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.182 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -498.208396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.208396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.656425 (E_RNA) where: Base-Base interactions energy: -370.376 where: short stacking energy: -135.292 Base-Backbone interact. energy: 0.303 local terms energy: -129.582958 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -35.111 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -437.499539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.499539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.326056 (E_RNA) where: Base-Base interactions energy: -322.304 where: short stacking energy: -122.584 Base-Backbone interact. energy: -0.177 local terms energy: -123.845114 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -28.610 Dist. restrs. and SS energy: 8.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -396.643830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.643830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.460792 (E_RNA) where: Base-Base interactions energy: -301.241 where: short stacking energy: -107.252 Base-Backbone interact. energy: 7.035 local terms energy: -107.254781 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -28.615 Dist. restrs. and SS energy: 4.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -599.479315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.479315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.969033 (E_RNA) where: Base-Base interactions energy: -444.038 where: short stacking energy: -172.967 Base-Backbone interact. energy: -0.322 local terms energy: -156.374478 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -602.326304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.326304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.400441 (E_RNA) where: Base-Base interactions energy: -434.242 where: short stacking energy: -163.602 Base-Backbone interact. energy: -0.239 local terms energy: -167.919473 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -591.607705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.607705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.163355 (E_RNA) where: Base-Base interactions energy: -431.423 where: short stacking energy: -170.535 Base-Backbone interact. energy: -0.786 local terms energy: -159.955173 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -52.347 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -583.284652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.284652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.571314 (E_RNA) where: Base-Base interactions energy: -428.688 where: short stacking energy: -161.641 Base-Backbone interact. energy: -0.011 local terms energy: -154.872085 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -578.625077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.625077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.024257 (E_RNA) where: Base-Base interactions energy: -429.471 where: short stacking energy: -162.689 Base-Backbone interact. energy: -0.000 local terms energy: -149.552875 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -525.572041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.572041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.391507 (E_RNA) where: Base-Base interactions energy: -387.424 where: short stacking energy: -142.506 Base-Backbone interact. energy: -1.187 local terms energy: -137.781189 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -531.952207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.952207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.015422 (E_RNA) where: Base-Base interactions energy: -389.848 where: short stacking energy: -145.687 Base-Backbone interact. energy: -0.266 local terms energy: -142.901158 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -494.112153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.112153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.459996 (E_RNA) where: Base-Base interactions energy: -377.807 where: short stacking energy: -137.077 Base-Backbone interact. energy: 0.258 local terms energy: -122.738369 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -12.855 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.827 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -437.933495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.933495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.369926 (E_RNA) where: Base-Base interactions energy: -322.376 where: short stacking energy: -119.894 Base-Backbone interact. energy: 5.232 local terms energy: -129.226370 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -32.963 Dist. restrs. and SS energy: 8.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -424.549496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.549496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.945727 (E_RNA) where: Base-Base interactions energy: -312.156 where: short stacking energy: -106.908 Base-Backbone interact. energy: 4.152 local terms energy: -122.942083 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -28.291 Dist. restrs. and SS energy: 6.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -608.400762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.400762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.524952 (E_RNA) where: Base-Base interactions energy: -449.127 where: short stacking energy: -174.245 Base-Backbone interact. energy: -0.296 local terms energy: -159.308854 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -599.900127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.900127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.135911 (E_RNA) where: Base-Base interactions energy: -442.664 where: short stacking energy: -169.820 Base-Backbone interact. energy: -0.001 local terms energy: -157.560191 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -596.353558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.353558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.444090 (E_RNA) where: Base-Base interactions energy: -439.225 where: short stacking energy: -163.249 Base-Backbone interact. energy: -0.002 local terms energy: -157.217086 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -583.774809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.774809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.936099 (E_RNA) where: Base-Base interactions energy: -430.303 where: short stacking energy: -159.273 Base-Backbone interact. energy: -0.239 local terms energy: -153.394238 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -569.175825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.175825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.503634 (E_RNA) where: Base-Base interactions energy: -420.215 where: short stacking energy: -160.335 Base-Backbone interact. energy: -0.208 local terms energy: -149.124852 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -527.270587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.270587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.014373 (E_RNA) where: Base-Base interactions energy: -380.329 where: short stacking energy: -140.447 Base-Backbone interact. energy: 0.522 local terms energy: -149.207220 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -499.499223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.499223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.590006 (E_RNA) where: Base-Base interactions energy: -370.622 where: short stacking energy: -134.117 Base-Backbone interact. energy: 0.860 local terms energy: -133.827704 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -479.116303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.116303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.860245 (E_RNA) where: Base-Base interactions energy: -360.846 where: short stacking energy: -140.643 Base-Backbone interact. energy: 1.899 local terms energy: -124.913387 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 4.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -450.934115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.934115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.481792 (E_RNA) where: Base-Base interactions energy: -341.283 where: short stacking energy: -121.840 Base-Backbone interact. energy: -0.193 local terms energy: -112.231990 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -37.318 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -394.042399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.042399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.168687 (E_RNA) where: Base-Base interactions energy: -293.183 where: short stacking energy: -113.866 Base-Backbone interact. energy: 4.134 local terms energy: -118.119588 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -25.856 Dist. restrs. and SS energy: 13.126 (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: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -602.698271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.698271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.411710 (E_RNA) where: Base-Base interactions energy: -443.902 where: short stacking energy: -172.324 Base-Backbone interact. energy: -0.002 local terms energy: -161.094732 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -600.479560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.479560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.731799 (E_RNA) where: Base-Base interactions energy: -435.198 where: short stacking energy: -168.485 Base-Backbone interact. energy: -0.042 local terms energy: -165.491784 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -592.947287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.947287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.277291 (E_RNA) where: Base-Base interactions energy: -430.856 where: short stacking energy: -160.282 Base-Backbone interact. energy: -0.000 local terms energy: -162.421251 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -586.724791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.724791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.192801 (E_RNA) where: Base-Base interactions energy: -421.955 where: short stacking energy: -158.838 Base-Backbone interact. energy: -0.165 local terms energy: -165.073017 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -580.596895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.596895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.265838 (E_RNA) where: Base-Base interactions energy: -428.064 where: short stacking energy: -165.230 Base-Backbone interact. energy: -0.036 local terms energy: -153.165759 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -523.613112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.613112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.641731 (E_RNA) where: Base-Base interactions energy: -386.099 where: short stacking energy: -142.960 Base-Backbone interact. energy: 2.705 local terms energy: -142.248022 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -486.345725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.345725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.673698 (E_RNA) where: Base-Base interactions energy: -364.577 where: short stacking energy: -134.588 Base-Backbone interact. energy: -0.450 local terms energy: -123.353535 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -32.392 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -474.426980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.426980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.267078 (E_RNA) where: Base-Base interactions energy: -351.762 where: short stacking energy: -128.854 Base-Backbone interact. energy: 1.252 local terms energy: -124.756148 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -420.973274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.973274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.134087 (E_RNA) where: Base-Base interactions energy: -312.782 where: short stacking energy: -114.123 Base-Backbone interact. energy: 3.838 local terms energy: -118.190739 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -31.741 Dist. restrs. and SS energy: 6.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -451.037231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.037231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.727166 (E_RNA) where: Base-Base interactions energy: -337.273 where: short stacking energy: -124.265 Base-Backbone interact. energy: -0.700 local terms energy: -120.900520 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -35.752 Dist. restrs. and SS energy: 7.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -595.213298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.213298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.536875 (E_RNA) where: Base-Base interactions energy: -435.327 where: short stacking energy: -165.646 Base-Backbone interact. energy: -0.003 local terms energy: -160.206401 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -595.050217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.050217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.628566 (E_RNA) where: Base-Base interactions energy: -433.591 where: short stacking energy: -162.708 Base-Backbone interact. energy: -0.001 local terms energy: -162.036798 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -587.303717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.303717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.617375 (E_RNA) where: Base-Base interactions energy: -429.570 where: short stacking energy: -161.394 Base-Backbone interact. energy: -0.002 local terms energy: -158.045233 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -582.633941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.633941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.069915 (E_RNA) where: Base-Base interactions energy: -429.927 where: short stacking energy: -166.269 Base-Backbone interact. energy: -0.451 local terms energy: -152.691856 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -586.648378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.648378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.242906 (E_RNA) where: Base-Base interactions energy: -427.293 where: short stacking energy: -168.166 Base-Backbone interact. energy: -0.002 local terms energy: -159.947744 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -493.158915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.158915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.622384 (E_RNA) where: Base-Base interactions energy: -366.564 where: short stacking energy: -135.376 Base-Backbone interact. energy: -1.021 local terms energy: -130.036913 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -32.655 Dist. restrs. and SS energy: 4.463 (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: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -514.810684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.810684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.742356 (E_RNA) where: Base-Base interactions energy: -387.698 where: short stacking energy: -143.605 Base-Backbone interact. energy: -0.060 local terms energy: -129.984262 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -510.904686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.904686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.448358 (E_RNA) where: Base-Base interactions energy: -381.647 where: short stacking energy: -137.925 Base-Backbone interact. energy: 0.533 local terms energy: -132.334315 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -427.658456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.658456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.814788 (E_RNA) where: Base-Base interactions energy: -313.405 where: short stacking energy: -116.914 Base-Backbone interact. energy: 0.636 local terms energy: -118.044908 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -29.109 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -458.429256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.429256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.505963 (E_RNA) where: Base-Base interactions energy: -353.278 where: short stacking energy: -133.886 Base-Backbone interact. energy: 1.647 local terms energy: -111.652913 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -33.966 Dist. restrs. and SS energy: 4.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -592.177172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.177172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.490352 (E_RNA) where: Base-Base interactions energy: -431.992 where: short stacking energy: -165.464 Base-Backbone interact. energy: -0.003 local terms energy: -160.495196 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -591.283261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.283261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.843601 (E_RNA) where: Base-Base interactions energy: -429.416 where: short stacking energy: -165.523 Base-Backbone interact. energy: -0.002 local terms energy: -162.425101 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -593.435611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.435611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.953688 (E_RNA) where: Base-Base interactions energy: -436.505 where: short stacking energy: -165.415 Base-Backbone interact. energy: -0.006 local terms energy: -157.442031 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -576.603628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.603628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.866746 (E_RNA) where: Base-Base interactions energy: -422.831 where: short stacking energy: -160.238 Base-Backbone interact. energy: -0.001 local terms energy: -154.035372 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -586.292606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.292606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.494229 (E_RNA) where: Base-Base interactions energy: -428.312 where: short stacking energy: -164.006 Base-Backbone interact. energy: -0.000 local terms energy: -158.181471 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -523.469339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.469339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.912845 (E_RNA) where: Base-Base interactions energy: -384.101 where: short stacking energy: -145.650 Base-Backbone interact. energy: -1.114 local terms energy: -140.021242 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -519.814759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.814759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.984559 (E_RNA) where: Base-Base interactions energy: -380.773 where: short stacking energy: -139.221 Base-Backbone interact. energy: 0.203 local terms energy: -140.414774 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -499.236060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.236060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.103011 (E_RNA) where: Base-Base interactions energy: -373.245 where: short stacking energy: -138.536 Base-Backbone interact. energy: 0.396 local terms energy: -127.253657 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -37.238 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -461.684870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.684870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.051518 (E_RNA) where: Base-Base interactions energy: -336.477 where: short stacking energy: -126.657 Base-Backbone interact. energy: -0.261 local terms energy: -130.314150 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -35.749 Dist. restrs. and SS energy: 5.367 (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: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -403.372631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.372631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.299243 (E_RNA) where: Base-Base interactions energy: -304.072 where: short stacking energy: -119.991 Base-Backbone interact. energy: -0.450 local terms energy: -112.776536 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -28.980 Dist. restrs. and SS energy: 13.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -601.235985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.235985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.488897 (E_RNA) where: Base-Base interactions energy: -438.394 where: short stacking energy: -168.317 Base-Backbone interact. energy: -0.001 local terms energy: -165.141710 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.048 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -599.284561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.284561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.828893 (E_RNA) where: Base-Base interactions energy: -433.518 where: short stacking energy: -167.591 Base-Backbone interact. energy: -0.007 local terms energy: -166.303313 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -591.681021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.681021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.092290 (E_RNA) where: Base-Base interactions energy: -432.862 where: short stacking energy: -166.860 Base-Backbone interact. energy: -0.806 local terms energy: -158.424163 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -593.326538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.326538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.604123 (E_RNA) where: Base-Base interactions energy: -431.884 where: short stacking energy: -164.398 Base-Backbone interact. energy: -0.124 local terms energy: -161.596301 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -578.696220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.696220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.018312 (E_RNA) where: Base-Base interactions energy: -429.020 where: short stacking energy: -160.534 Base-Backbone interact. energy: -0.001 local terms energy: -152.897896 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.900 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -525.669085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.669085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.744329 (E_RNA) where: Base-Base interactions energy: -380.601 where: short stacking energy: -141.673 Base-Backbone interact. energy: -0.794 local terms energy: -148.348733 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -508.109196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.109196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.035704 (E_RNA) where: Base-Base interactions energy: -377.151 where: short stacking energy: -145.096 Base-Backbone interact. energy: 2.039 local terms energy: -137.923439 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 4.927 (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: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -462.304436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.304436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.494875 (E_RNA) where: Base-Base interactions energy: -339.789 where: short stacking energy: -121.940 Base-Backbone interact. energy: -0.283 local terms energy: -125.423153 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -32.497 Dist. restrs. and SS energy: 3.190 (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: 305 Temperature: 1.300000 Total energy: -498.183796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.183796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.157362 (E_RNA) where: Base-Base interactions energy: -368.864 where: short stacking energy: -130.903 Base-Backbone interact. energy: 1.424 local terms energy: -133.717375 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -38.598 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -379.217451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.217451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.122101 (E_RNA) where: Base-Base interactions energy: -279.749 where: short stacking energy: -100.577 Base-Backbone interact. energy: 0.749 local terms energy: -112.122321 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -21.825 Dist. restrs. and SS energy: 11.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -610.280704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.280704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.628306 (E_RNA) where: Base-Base interactions energy: -447.029 where: short stacking energy: -177.377 Base-Backbone interact. energy: -0.042 local terms energy: -163.557400 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -598.000991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.000991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.278643 (E_RNA) where: Base-Base interactions energy: -445.760 where: short stacking energy: -165.212 Base-Backbone interact. energy: -0.123 local terms energy: -154.704328 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.308 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -590.780477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.780477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.907027 (E_RNA) where: Base-Base interactions energy: -428.042 where: short stacking energy: -166.023 Base-Backbone interact. energy: -0.001 local terms energy: -162.863550 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -592.291937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.291937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.370139 (E_RNA) where: Base-Base interactions energy: -431.692 where: short stacking energy: -162.023 Base-Backbone interact. energy: -0.122 local terms energy: -160.555887 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -529.645427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.645427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.280579 (E_RNA) where: Base-Base interactions energy: -391.601 where: short stacking energy: -148.161 Base-Backbone interact. energy: 0.771 local terms energy: -141.450942 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -39.163 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -575.597008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.597008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.901614 (E_RNA) where: Base-Base interactions energy: -422.779 where: short stacking energy: -164.076 Base-Backbone interact. energy: -0.013 local terms energy: -155.709595 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.600 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -508.832200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.832200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.348439 (E_RNA) where: Base-Base interactions energy: -390.040 where: short stacking energy: -145.690 Base-Backbone interact. energy: -0.616 local terms energy: -123.692334 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 5.516 (S_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: 306 Temperature: 1.250000 Total energy: -466.994211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.994211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.777246 (E_RNA) where: Base-Base interactions energy: -352.470 where: short stacking energy: -130.020 Base-Backbone interact. energy: -0.447 local terms energy: -119.860526 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -34.832 Dist. restrs. and SS energy: 5.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -491.307749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.307749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.721297 (E_RNA) where: Base-Base interactions energy: -369.057 where: short stacking energy: -141.043 Base-Backbone interact. energy: 0.846 local terms energy: -127.510015 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -34.824 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -364.655194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.655194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.116611 (E_RNA) where: Base-Base interactions energy: -266.686 where: short stacking energy: -94.920 Base-Backbone interact. energy: -0.283 local terms energy: -112.147734 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -26.187 Dist. restrs. and SS energy: 14.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -606.263006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.263006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.276571 (E_RNA) where: Base-Base interactions energy: -435.841 where: short stacking energy: -166.435 Base-Backbone interact. energy: -0.632 local terms energy: -169.804229 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -597.913933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.913933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.967773 (E_RNA) where: Base-Base interactions energy: -438.339 where: short stacking energy: -163.889 Base-Backbone interact. energy: -0.415 local terms energy: -159.213912 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -599.763731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.763731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.009023 (E_RNA) where: Base-Base interactions energy: -440.963 where: short stacking energy: -167.471 Base-Backbone interact. energy: -0.042 local terms energy: -159.928063 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -578.795415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.795415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.318176 (E_RNA) where: Base-Base interactions energy: -416.795 where: short stacking energy: -157.862 Base-Backbone interact. energy: -0.002 local terms energy: -162.718760 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -546.043770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.043770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.452988 (E_RNA) where: Base-Base interactions energy: -400.345 where: short stacking energy: -146.165 Base-Backbone interact. energy: -0.971 local terms energy: -145.137672 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -567.217820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.217820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.294278 (E_RNA) where: Base-Base interactions energy: -419.849 where: short stacking energy: -163.053 Base-Backbone interact. energy: -0.631 local terms energy: -147.814089 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -518.783016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.783016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.357923 (E_RNA) where: Base-Base interactions energy: -398.361 where: short stacking energy: -146.860 Base-Backbone interact. energy: -0.597 local terms energy: -120.400055 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -40.429 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -493.401838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.401838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.050988 (E_RNA) where: Base-Base interactions energy: -369.356 where: short stacking energy: -137.805 Base-Backbone interact. energy: -1.621 local terms energy: -124.074013 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -40.587 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -459.479968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.479968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.734241 (E_RNA) where: Base-Base interactions energy: -353.020 where: short stacking energy: -131.147 Base-Backbone interact. energy: 0.449 local terms energy: -115.442346 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -32.785 Dist. restrs. and SS energy: 6.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.279 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -360.700800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.700800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.199439 (E_RNA) where: Base-Base interactions energy: -275.407 where: short stacking energy: -102.580 Base-Backbone interact. energy: 3.619 local terms energy: -101.067276 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -25.705 Dist. restrs. and SS energy: 10.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.656 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -599.819909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.819909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.965127 (E_RNA) where: Base-Base interactions energy: -433.726 where: short stacking energy: -164.561 Base-Backbone interact. energy: -0.003 local terms energy: -166.236392 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -596.283954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.283954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.618053 (E_RNA) where: Base-Base interactions energy: -430.016 where: short stacking energy: -161.043 Base-Backbone interact. energy: -0.124 local terms energy: -166.478378 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -588.001665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.001665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.372734 (E_RNA) where: Base-Base interactions energy: -427.949 where: short stacking energy: -165.045 Base-Backbone interact. energy: -0.582 local terms energy: -160.273970 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -581.083020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.083020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.333908 (E_RNA) where: Base-Base interactions energy: -421.756 where: short stacking energy: -164.047 Base-Backbone interact. energy: -0.000 local terms energy: -159.577494 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -572.908708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.908708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.670501 (E_RNA) where: Base-Base interactions energy: -423.787 where: short stacking energy: -158.767 Base-Backbone interact. energy: -0.001 local terms energy: -155.018922 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.136 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -519.556339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.556339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.003799 (E_RNA) where: Base-Base interactions energy: -385.113 where: short stacking energy: -145.021 Base-Backbone interact. energy: -1.532 local terms energy: -135.358115 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -510.022820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.022820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.607220 (E_RNA) where: Base-Base interactions energy: -377.239 where: short stacking energy: -136.409 Base-Backbone interact. energy: 0.356 local terms energy: -133.723748 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -504.589052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.589052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.906944 (E_RNA) where: Base-Base interactions energy: -369.651 where: short stacking energy: -127.155 Base-Backbone interact. energy: -0.788 local terms energy: -136.912663 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.445 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -456.472662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.472662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.985787 (E_RNA) where: Base-Base interactions energy: -344.585 where: short stacking energy: -129.936 Base-Backbone interact. energy: -1.517 local terms energy: -126.187319 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -33.403 Dist. restrs. and SS energy: 13.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.304 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -368.179187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.179187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.353639 (E_RNA) where: Base-Base interactions energy: -274.282 where: short stacking energy: -105.286 Base-Backbone interact. energy: -0.244 local terms energy: -108.827814 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -26.716 Dist. restrs. and SS energy: 15.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -616.283929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.283929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.603080 (E_RNA) where: Base-Base interactions energy: -446.565 where: short stacking energy: -168.070 Base-Backbone interact. energy: -0.001 local terms energy: -170.036799 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -600.711672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.711672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.737997 (E_RNA) where: Base-Base interactions energy: -440.914 where: short stacking energy: -172.844 Base-Backbone interact. energy: -0.000 local terms energy: -159.823943 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -597.873455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.873455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.158939 (E_RNA) where: Base-Base interactions energy: -438.100 where: short stacking energy: -167.159 Base-Backbone interact. energy: -0.002 local terms energy: -160.627785 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -582.206241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.206241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.281567 (E_RNA) where: Base-Base interactions energy: -432.381 where: short stacking energy: -154.537 Base-Backbone interact. energy: 0.438 local terms energy: -153.689920 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.352 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -575.592982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.592982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.753753 (E_RNA) where: Base-Base interactions energy: -420.964 where: short stacking energy: -164.809 Base-Backbone interact. energy: -0.001 local terms energy: -154.889277 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -518.845229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.845229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.455002 (E_RNA) where: Base-Base interactions energy: -389.738 where: short stacking energy: -145.535 Base-Backbone interact. energy: 1.496 local terms energy: -132.212483 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -499.385551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.385551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.289560 (E_RNA) where: Base-Base interactions energy: -371.785 where: short stacking energy: -134.889 Base-Backbone interact. energy: -0.382 local terms energy: -128.122056 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -468.594771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.594771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.313823 (E_RNA) where: Base-Base interactions energy: -341.501 where: short stacking energy: -130.696 Base-Backbone interact. energy: -0.683 local terms energy: -137.264202 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -37.859 Dist. restrs. and SS energy: 10.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -504.558535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.558535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.333566 (E_RNA) where: Base-Base interactions energy: -379.120 where: short stacking energy: -141.087 Base-Backbone interact. energy: 1.515 local terms energy: -129.080060 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -36.722 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -380.142305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.142305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.326226 (E_RNA) where: Base-Base interactions energy: -303.193 where: short stacking energy: -104.287 Base-Backbone interact. energy: -0.370 local terms energy: -90.582828 where: bonds (distance) C4'-P energy: -13.077 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -21.850 Dist. restrs. and SS energy: 11.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.819 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -605.760176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.760176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.978695 (E_RNA) where: Base-Base interactions energy: -433.629 where: short stacking energy: -164.447 Base-Backbone interact. energy: -0.001 local terms energy: -172.348787 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -598.195990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.195990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.635891 (E_RNA) where: Base-Base interactions energy: -436.754 where: short stacking energy: -165.990 Base-Backbone interact. energy: -0.001 local terms energy: -161.880593 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -586.060749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.060749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.415883 (E_RNA) where: Base-Base interactions energy: -439.049 where: short stacking energy: -166.895 Base-Backbone interact. energy: 1.099 local terms energy: -151.348495 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.882 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -579.674178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.674178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.762918 (E_RNA) where: Base-Base interactions energy: -419.519 where: short stacking energy: -158.658 Base-Backbone interact. energy: -0.001 local terms energy: -161.660305 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.417 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -582.026755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.026755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.267862 (E_RNA) where: Base-Base interactions energy: -424.425 where: short stacking energy: -164.970 Base-Backbone interact. energy: -0.124 local terms energy: -157.718693 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -52.637 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -518.394763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.394763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.013861 (E_RNA) where: Base-Base interactions energy: -379.125 where: short stacking energy: -139.278 Base-Backbone interact. energy: -0.236 local terms energy: -140.653737 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -494.227735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.227735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.349513 (E_RNA) where: Base-Base interactions energy: -372.809 where: short stacking energy: -133.004 Base-Backbone interact. energy: -0.528 local terms energy: -123.012735 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -479.105236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.105236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.595832 (E_RNA) where: Base-Base interactions energy: -354.131 where: short stacking energy: -132.537 Base-Backbone interact. energy: -0.379 local terms energy: -134.548672 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -37.816 Dist. restrs. and SS energy: 7.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.463 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -482.453281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.453281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.423286 (E_RNA) where: Base-Base interactions energy: -356.108 where: short stacking energy: -134.089 Base-Backbone interact. energy: -0.802 local terms energy: -130.826484 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -37.896 Dist. restrs. and SS energy: 4.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -369.794760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.794760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.277588 (E_RNA) where: Base-Base interactions energy: -272.065 where: short stacking energy: -94.778 Base-Backbone interact. energy: 0.725 local terms energy: -108.332487 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -21.312 Dist. restrs. and SS energy: 8.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -604.817423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.817423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.930017 (E_RNA) where: Base-Base interactions energy: -437.902 where: short stacking energy: -167.379 Base-Backbone interact. energy: -0.005 local terms energy: -167.022913 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -592.457702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.457702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.581044 (E_RNA) where: Base-Base interactions energy: -429.470 where: short stacking energy: -162.863 Base-Backbone interact. energy: -0.001 local terms energy: -163.110075 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -581.413447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.413447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.712657 (E_RNA) where: Base-Base interactions energy: -422.146 where: short stacking energy: -161.755 Base-Backbone interact. energy: -0.006 local terms energy: -159.560703 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -583.403613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.403613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.756883 (E_RNA) where: Base-Base interactions energy: -420.883 where: short stacking energy: -159.654 Base-Backbone interact. energy: -0.002 local terms energy: -162.872726 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -574.479759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.479759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.846646 (E_RNA) where: Base-Base interactions energy: -417.884 where: short stacking energy: -159.021 Base-Backbone interact. energy: -1.063 local terms energy: -157.284516 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -515.127538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.127538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.448751 (E_RNA) where: Base-Base interactions energy: -395.167 where: short stacking energy: -139.112 Base-Backbone interact. energy: 1.116 local terms energy: -123.397903 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -512.303058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.303058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.936490 (E_RNA) where: Base-Base interactions energy: -375.253 where: short stacking energy: -139.556 Base-Backbone interact. energy: -0.553 local terms energy: -138.130710 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -41.652 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -490.934934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.934934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.793174 (E_RNA) where: Base-Base interactions energy: -361.738 where: short stacking energy: -128.149 Base-Backbone interact. energy: -0.031 local terms energy: -132.885815 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -35.597 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -470.309654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.309654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.496880 (E_RNA) where: Base-Base interactions energy: -350.121 where: short stacking energy: -130.141 Base-Backbone interact. energy: -0.200 local terms energy: -128.692053 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -36.100 Dist. restrs. and SS energy: 7.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.516 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -373.492425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.492425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.493459 (E_RNA) where: Base-Base interactions energy: -268.714 where: short stacking energy: -93.153 Base-Backbone interact. energy: 0.648 local terms energy: -119.427481 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -22.751 Dist. restrs. and SS energy: 14.001 (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: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -605.428334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.428334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.710028 (E_RNA) where: Base-Base interactions energy: -433.207 where: short stacking energy: -165.365 Base-Backbone interact. energy: -0.156 local terms energy: -172.347288 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -584.185246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.185246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.518721 (E_RNA) where: Base-Base interactions energy: -431.728 where: short stacking energy: -162.342 Base-Backbone interact. energy: -0.009 local terms energy: -152.781826 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -587.061383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.061383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.219974 (E_RNA) where: Base-Base interactions energy: -429.703 where: short stacking energy: -160.573 Base-Backbone interact. energy: -0.001 local terms energy: -157.516633 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -582.589721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.589721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.612993 (E_RNA) where: Base-Base interactions energy: -423.445 where: short stacking energy: -157.458 Base-Backbone interact. energy: -0.004 local terms energy: -159.163948 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -569.019175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.019175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.268553 (E_RNA) where: Base-Base interactions energy: -413.736 where: short stacking energy: -155.732 Base-Backbone interact. energy: -0.160 local terms energy: -157.379652 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.007 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -523.056414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.056414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.807595 (E_RNA) where: Base-Base interactions energy: -384.594 where: short stacking energy: -142.748 Base-Backbone interact. energy: 0.598 local terms energy: -142.811229 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -42.751 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -504.373281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.373281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.427664 (E_RNA) where: Base-Base interactions energy: -360.162 where: short stacking energy: -132.572 Base-Backbone interact. energy: -0.556 local terms energy: -145.709762 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -41.707 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -494.418933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.418933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.198612 (E_RNA) where: Base-Base interactions energy: -367.149 where: short stacking energy: -138.163 Base-Backbone interact. energy: -0.084 local terms energy: -132.248441 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 4.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -444.024092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.024092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.760905 (E_RNA) where: Base-Base interactions energy: -327.535 where: short stacking energy: -121.188 Base-Backbone interact. energy: 0.196 local terms energy: -125.421658 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -35.215 Dist. restrs. and SS energy: 8.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -383.760773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.760773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.908034 (E_RNA) where: Base-Base interactions energy: -289.328 where: short stacking energy: -91.149 Base-Backbone interact. energy: -1.004 local terms energy: -100.576143 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -20.699 Dist. restrs. and SS energy: 7.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -605.756752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.756752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.972699 (E_RNA) where: Base-Base interactions energy: -449.043 where: short stacking energy: -173.259 Base-Backbone interact. energy: -0.000 local terms energy: -156.929145 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -51.884 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -600.528529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.528529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.137269 (E_RNA) where: Base-Base interactions energy: -432.321 where: short stacking energy: -169.828 Base-Backbone interact. energy: -0.362 local terms energy: -168.454499 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -583.240246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.240246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.442004 (E_RNA) where: Base-Base interactions energy: -433.054 where: short stacking energy: -161.995 Base-Backbone interact. energy: -0.042 local terms energy: -150.345743 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -576.028945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.028945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.729076 (E_RNA) where: Base-Base interactions energy: -427.137 where: short stacking energy: -163.122 Base-Backbone interact. energy: -0.003 local terms energy: -149.589322 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -566.523370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.523370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.805863 (E_RNA) where: Base-Base interactions energy: -417.289 where: short stacking energy: -156.287 Base-Backbone interact. energy: -0.004 local terms energy: -150.434350 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -540.944246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.944246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.686659 (E_RNA) where: Base-Base interactions energy: -389.440 where: short stacking energy: -134.545 Base-Backbone interact. energy: 0.641 local terms energy: -152.887542 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -40.951 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -512.161869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.161869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.241812 (E_RNA) where: Base-Base interactions energy: -372.795 where: short stacking energy: -139.263 Base-Backbone interact. energy: 0.784 local terms energy: -141.230154 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -492.219852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.219852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.468446 (E_RNA) where: Base-Base interactions energy: -368.982 where: short stacking energy: -137.462 Base-Backbone interact. energy: 0.428 local terms energy: -125.914455 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -452.951560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.951560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.770575 (E_RNA) where: Base-Base interactions energy: -334.868 where: short stacking energy: -115.958 Base-Backbone interact. energy: -0.326 local terms energy: -127.352342 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -31.446 Dist. restrs. and SS energy: 8.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -365.035695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.035695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.109402 (E_RNA) where: Base-Base interactions energy: -283.573 where: short stacking energy: -98.165 Base-Backbone interact. energy: 5.441 local terms energy: -92.755464 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -17.155 Dist. restrs. and SS energy: 5.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -607.031730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.031730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.287268 (E_RNA) where: Base-Base interactions energy: -441.351 where: short stacking energy: -168.721 Base-Backbone interact. energy: -0.015 local terms energy: -165.921297 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -51.774 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -600.807914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.807914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.132918 (E_RNA) where: Base-Base interactions energy: -434.429 where: short stacking energy: -171.019 Base-Backbone interact. energy: -0.216 local terms energy: -166.487353 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -582.157749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.157749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.290131 (E_RNA) where: Base-Base interactions energy: -428.210 where: short stacking energy: -156.004 Base-Backbone interact. energy: -0.244 local terms energy: -153.836308 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -582.486582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.486582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.593269 (E_RNA) where: Base-Base interactions energy: -426.154 where: short stacking energy: -160.136 Base-Backbone interact. energy: -0.212 local terms energy: -156.294725 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -571.726266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.726266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.352162 (E_RNA) where: Base-Base interactions energy: -413.845 where: short stacking energy: -155.746 Base-Backbone interact. energy: -0.004 local terms energy: -161.108705 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.606 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -533.548092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.548092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.625815 (E_RNA) where: Base-Base interactions energy: -384.451 where: short stacking energy: -142.095 Base-Backbone interact. energy: -3.277 local terms energy: -146.897519 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -519.864224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.864224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.769320 (E_RNA) where: Base-Base interactions energy: -378.046 where: short stacking energy: -139.019 Base-Backbone interact. energy: -0.188 local terms energy: -142.535126 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -40.824 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -500.548619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.548619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.913283 (E_RNA) where: Base-Base interactions energy: -372.179 where: short stacking energy: -129.620 Base-Backbone interact. energy: -0.808 local terms energy: -127.926732 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -33.009 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -449.751298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.751298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.049159 (E_RNA) where: Base-Base interactions energy: -333.215 where: short stacking energy: -129.725 Base-Backbone interact. energy: 2.596 local terms energy: -128.475954 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 9.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -378.811397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.811397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.086535 (E_RNA) where: Base-Base interactions energy: -291.292 where: short stacking energy: -94.928 Base-Backbone interact. energy: 0.641 local terms energy: -96.435012 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -21.315 Dist. restrs. and SS energy: 8.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -599.986440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.986440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.481659 (E_RNA) where: Base-Base interactions energy: -435.613 where: short stacking energy: -165.715 Base-Backbone interact. energy: -0.004 local terms energy: -164.864395 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -601.344424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.344424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.581132 (E_RNA) where: Base-Base interactions energy: -435.171 where: short stacking energy: -170.071 Base-Backbone interact. energy: -0.042 local terms energy: -167.098949 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -52.852 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -592.931920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.931920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.293898 (E_RNA) where: Base-Base interactions energy: -435.590 where: short stacking energy: -162.267 Base-Backbone interact. energy: -0.003 local terms energy: -157.700609 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -581.899671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.899671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.136752 (E_RNA) where: Base-Base interactions energy: -425.328 where: short stacking energy: -157.263 Base-Backbone interact. energy: -0.001 local terms energy: -162.931112 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.123 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -578.796847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.796847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.151603 (E_RNA) where: Base-Base interactions energy: -428.885 where: short stacking energy: -166.845 Base-Backbone interact. energy: -0.361 local terms energy: -149.905973 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -525.349042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.349042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.059467 (E_RNA) where: Base-Base interactions energy: -389.976 where: short stacking energy: -148.245 Base-Backbone interact. energy: -0.153 local terms energy: -136.929965 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -40.816 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -525.477567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.477567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.520350 (E_RNA) where: Base-Base interactions energy: -385.919 where: short stacking energy: -143.919 Base-Backbone interact. energy: -0.960 local terms energy: -140.641343 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -39.727 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -484.711897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.711897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.698560 (E_RNA) where: Base-Base interactions energy: -361.649 where: short stacking energy: -132.751 Base-Backbone interact. energy: 0.586 local terms energy: -127.635746 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -422.137925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.137925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.261010 (E_RNA) where: Base-Base interactions energy: -326.502 where: short stacking energy: -124.120 Base-Backbone interact. energy: -0.002 local terms energy: -103.757711 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -7.484 tors. eta vs tors. theta energy: -30.766 Dist. restrs. and SS energy: 8.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -378.021233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.021233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.949887 (E_RNA) where: Base-Base interactions energy: -276.267 where: short stacking energy: -93.463 Base-Backbone interact. energy: -0.028 local terms energy: -115.655427 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -24.781 Dist. restrs. and SS energy: 13.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -606.452001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.452001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.744342 (E_RNA) where: Base-Base interactions energy: -442.696 where: short stacking energy: -169.654 Base-Backbone interact. energy: -0.001 local terms energy: -164.048019 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -609.122219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.122219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.410110 (E_RNA) where: Base-Base interactions energy: -443.893 where: short stacking energy: -172.477 Base-Backbone interact. energy: -0.001 local terms energy: -165.516863 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -593.633176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.633176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.778995 (E_RNA) where: Base-Base interactions energy: -434.007 where: short stacking energy: -162.630 Base-Backbone interact. energy: -0.005 local terms energy: -161.511007 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.744 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -581.116035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.116035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.226213 (E_RNA) where: Base-Base interactions energy: -428.229 where: short stacking energy: -161.155 Base-Backbone interact. energy: -0.000 local terms energy: -152.997114 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -574.472354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.472354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.701901 (E_RNA) where: Base-Base interactions energy: -420.757 where: short stacking energy: -154.784 Base-Backbone interact. energy: -0.001 local terms energy: -157.090506 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.146 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -527.521213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.521213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.969798 (E_RNA) where: Base-Base interactions energy: -394.796 where: short stacking energy: -144.259 Base-Backbone interact. energy: 1.144 local terms energy: -134.317500 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -517.887190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.887190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.432280 (E_RNA) where: Base-Base interactions energy: -395.366 where: short stacking energy: -145.667 Base-Backbone interact. energy: 1.276 local terms energy: -124.342483 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -38.117 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -497.736431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.736431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.402784 (E_RNA) where: Base-Base interactions energy: -383.547 where: short stacking energy: -140.556 Base-Backbone interact. energy: -0.944 local terms energy: -118.912186 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -37.933 Dist. restrs. and SS energy: 5.666 (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: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -452.072011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.072011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.926344 (E_RNA) where: Base-Base interactions energy: -343.028 where: short stacking energy: -128.535 Base-Backbone interact. energy: -0.233 local terms energy: -119.664923 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -30.881 Dist. restrs. and SS energy: 10.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -361.487614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.487614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.215453 (E_RNA) where: Base-Base interactions energy: -259.887 where: short stacking energy: -94.815 Base-Backbone interact. energy: 0.563 local terms energy: -114.892017 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -18.955 Dist. restrs. and SS energy: 12.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -609.334042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.334042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.360859 (E_RNA) where: Base-Base interactions energy: -438.833 where: short stacking energy: -168.050 Base-Backbone interact. energy: -0.529 local terms energy: -171.209077 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -593.667682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.667682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.724990 (E_RNA) where: Base-Base interactions energy: -433.933 where: short stacking energy: -167.930 Base-Backbone interact. energy: -0.042 local terms energy: -159.749692 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -591.342875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.342875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.633108 (E_RNA) where: Base-Base interactions energy: -432.014 where: short stacking energy: -165.443 Base-Backbone interact. energy: 0.712 local terms energy: -160.430950 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -583.419203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.419203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.828698 (E_RNA) where: Base-Base interactions energy: -429.588 where: short stacking energy: -160.356 Base-Backbone interact. energy: -0.003 local terms energy: -154.568726 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -586.905833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.905833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.007423 (E_RNA) where: Base-Base interactions energy: -422.810 where: short stacking energy: -158.641 Base-Backbone interact. energy: -0.000 local terms energy: -164.196765 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -539.774687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.774687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.231975 (E_RNA) where: Base-Base interactions energy: -402.318 where: short stacking energy: -144.728 Base-Backbone interact. energy: -0.363 local terms energy: -137.550858 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -535.723761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.723761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.222219 (E_RNA) where: Base-Base interactions energy: -390.874 where: short stacking energy: -144.899 Base-Backbone interact. energy: -1.108 local terms energy: -144.240932 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -502.454829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.454829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.593789 (E_RNA) where: Base-Base interactions energy: -374.596 where: short stacking energy: -143.176 Base-Backbone interact. energy: -0.410 local terms energy: -132.588008 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 5.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -449.458790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.458790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.668045 (E_RNA) where: Base-Base interactions energy: -331.207 where: short stacking energy: -129.047 Base-Backbone interact. energy: -0.163 local terms energy: -128.415643 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -32.357 Dist. restrs. and SS energy: 10.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -358.409764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.409764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.675729 (E_RNA) where: Base-Base interactions energy: -257.252 where: short stacking energy: -97.593 Base-Backbone interact. energy: 0.142 local terms energy: -111.611847 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -22.982 Dist. restrs. and SS energy: 10.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -601.136029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.136029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.627139 (E_RNA) where: Base-Base interactions energy: -437.015 where: short stacking energy: -169.565 Base-Backbone interact. energy: -0.001 local terms energy: -165.039239 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -595.537493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.537493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.781643 (E_RNA) where: Base-Base interactions energy: -427.960 where: short stacking energy: -166.213 Base-Backbone interact. energy: -0.243 local terms energy: -167.578607 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -594.839150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.839150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.963691 (E_RNA) where: Base-Base interactions energy: -428.161 where: short stacking energy: -163.112 Base-Backbone interact. energy: -0.003 local terms energy: -166.800582 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -586.238720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.238720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.674712 (E_RNA) where: Base-Base interactions energy: -424.720 where: short stacking energy: -166.946 Base-Backbone interact. energy: -0.001 local terms energy: -161.953063 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -574.052586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.052586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.490958 (E_RNA) where: Base-Base interactions energy: -420.601 where: short stacking energy: -157.930 Base-Backbone interact. energy: 0.409 local terms energy: -154.298339 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -518.894686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.894686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.218448 (E_RNA) where: Base-Base interactions energy: -379.780 where: short stacking energy: -148.884 Base-Backbone interact. energy: -1.154 local terms energy: -140.284522 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -503.220665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.220665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.058586 (E_RNA) where: Base-Base interactions energy: -370.841 where: short stacking energy: -134.412 Base-Backbone interact. energy: -1.457 local terms energy: -134.760707 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 3.838 (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: 318 Temperature: 1.250000 Total energy: -517.239640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.239640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.810610 (E_RNA) where: Base-Base interactions energy: -380.110 where: short stacking energy: -134.782 Base-Backbone interact. energy: 1.263 local terms energy: -138.964219 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -447.357938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.357938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.894536 (E_RNA) where: Base-Base interactions energy: -327.007 where: short stacking energy: -125.803 Base-Backbone interact. energy: 1.053 local terms energy: -130.005154 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -32.459 Dist. restrs. and SS energy: 8.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -349.691464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.691464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.299544 (E_RNA) where: Base-Base interactions energy: -264.336 where: short stacking energy: -92.542 Base-Backbone interact. energy: -3.427 local terms energy: -93.536235 where: bonds (distance) C4'-P energy: -9.367 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -20.739 Dist. restrs. and SS energy: 11.608 (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: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -604.961457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.961457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.509849 (E_RNA) where: Base-Base interactions energy: -441.998 where: short stacking energy: -168.107 Base-Backbone interact. energy: -0.122 local terms energy: -163.668724 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -598.624272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.624272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.002245 (E_RNA) where: Base-Base interactions energy: -431.204 where: short stacking energy: -165.285 Base-Backbone interact. energy: -0.006 local terms energy: -167.792562 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -52.362 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -592.506825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.506825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.869178 (E_RNA) where: Base-Base interactions energy: -439.876 where: short stacking energy: -171.961 Base-Backbone interact. energy: -0.001 local terms energy: -153.869061 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -583.300982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.300982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.773368 (E_RNA) where: Base-Base interactions energy: -427.356 where: short stacking energy: -162.672 Base-Backbone interact. energy: -0.042 local terms energy: -156.375712 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -568.611078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.611078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.882934 (E_RNA) where: Base-Base interactions energy: -414.930 where: short stacking energy: -156.688 Base-Backbone interact. energy: -0.298 local terms energy: -154.668444 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -525.842630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.842630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.288098 (E_RNA) where: Base-Base interactions energy: -382.208 where: short stacking energy: -144.320 Base-Backbone interact. energy: -0.545 local terms energy: -147.535159 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -33.793 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -37.309 Dist. restrs. and SS energy: 4.445 (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: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -517.671011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.671011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.292814 (E_RNA) where: Base-Base interactions energy: -379.841 where: short stacking energy: -136.097 Base-Backbone interact. energy: -0.036 local terms energy: -138.416353 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -38.840 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -493.322106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.322106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.175844 (E_RNA) where: Base-Base interactions energy: -363.683 where: short stacking energy: -134.195 Base-Backbone interact. energy: -0.332 local terms energy: -137.161564 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 7.854 (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: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -438.148946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.148946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.125496 (E_RNA) where: Base-Base interactions energy: -327.903 where: short stacking energy: -123.772 Base-Backbone interact. energy: 2.710 local terms energy: -123.213525 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -27.690 Dist. restrs. and SS energy: 8.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -404.742170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.742170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.512490 (E_RNA) where: Base-Base interactions energy: -310.201 where: short stacking energy: -111.101 Base-Backbone interact. energy: 2.768 local terms energy: -106.079934 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -27.067 Dist. restrs. and SS energy: 8.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -610.053367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.053367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.702306 (E_RNA) where: Base-Base interactions energy: -437.706 where: short stacking energy: -166.551 Base-Backbone interact. energy: -0.000 local terms energy: -172.995466 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -590.123669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.123669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.582689 (E_RNA) where: Base-Base interactions energy: -429.474 where: short stacking energy: -166.916 Base-Backbone interact. energy: -0.001 local terms energy: -162.088667 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -595.881686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.881686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.269156 (E_RNA) where: Base-Base interactions energy: -430.002 where: short stacking energy: -166.248 Base-Backbone interact. energy: -0.001 local terms energy: -166.266069 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -51.877 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -581.149736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.149736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.916027 (E_RNA) where: Base-Base interactions energy: -424.339 where: short stacking energy: -159.899 Base-Backbone interact. energy: -0.001 local terms energy: -157.575337 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -572.215001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.215001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.251633 (E_RNA) where: Base-Base interactions energy: -424.567 where: short stacking energy: -156.761 Base-Backbone interact. energy: -0.023 local terms energy: -147.758369 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -527.671655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.671655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.536074 (E_RNA) where: Base-Base interactions energy: -394.058 where: short stacking energy: -150.994 Base-Backbone interact. energy: 1.762 local terms energy: -142.239828 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 6.864 (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: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -510.757037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.757037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.289208 (E_RNA) where: Base-Base interactions energy: -386.069 where: short stacking energy: -140.967 Base-Backbone interact. energy: 1.888 local terms energy: -128.108229 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -38.616 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -508.529970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.529970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.754679 (E_RNA) where: Base-Base interactions energy: -374.392 where: short stacking energy: -135.977 Base-Backbone interact. energy: 0.727 local terms energy: -136.089820 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -419.678396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.678396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.033111 (E_RNA) where: Base-Base interactions energy: -322.203 where: short stacking energy: -119.986 Base-Backbone interact. energy: -0.581 local terms energy: -113.248597 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -28.395 Dist. restrs. and SS energy: 16.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -396.549541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.549541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.143920 (E_RNA) where: Base-Base interactions energy: -298.492 where: short stacking energy: -103.386 Base-Backbone interact. energy: 0.095 local terms energy: -103.747006 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -20.201 Dist. restrs. and SS energy: 5.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -604.368745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.368745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.494948 (E_RNA) where: Base-Base interactions energy: -440.879 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.003 local terms energy: -163.612848 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -597.489937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.489937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.902085 (E_RNA) where: Base-Base interactions energy: -434.577 where: short stacking energy: -165.587 Base-Backbone interact. energy: -0.008 local terms energy: -163.317379 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -597.972311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.972311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.386023 (E_RNA) where: Base-Base interactions energy: -433.251 where: short stacking energy: -164.790 Base-Backbone interact. energy: -0.650 local terms energy: -164.484969 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -578.289044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.289044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.415031 (E_RNA) where: Base-Base interactions energy: -427.827 where: short stacking energy: -163.181 Base-Backbone interact. energy: -0.003 local terms energy: -150.585179 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -585.683965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.683965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.464575 (E_RNA) where: Base-Base interactions energy: -425.478 where: short stacking energy: -165.846 Base-Backbone interact. energy: -0.240 local terms energy: -160.745980 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -528.464125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.464125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.850927 (E_RNA) where: Base-Base interactions energy: -396.520 where: short stacking energy: -154.934 Base-Backbone interact. energy: 7.428 local terms energy: -140.758991 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -42.875 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -532.195545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.195545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.526029 (E_RNA) where: Base-Base interactions energy: -398.970 where: short stacking energy: -151.469 Base-Backbone interact. energy: 4.133 local terms energy: -137.688731 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -492.671243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.671243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.604285 (E_RNA) where: Base-Base interactions energy: -360.767 where: short stacking energy: -128.518 Base-Backbone interact. energy: 4.103 local terms energy: -138.940442 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -41.154 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -441.650175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.650175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.839219 (E_RNA) where: Base-Base interactions energy: -324.063 where: short stacking energy: -116.624 Base-Backbone interact. energy: 0.622 local terms energy: -125.856220 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -27.190 Dist. restrs. and SS energy: 7.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -400.227493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.227493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.353389 (E_RNA) where: Base-Base interactions energy: -292.404 where: short stacking energy: -107.964 Base-Backbone interact. energy: 2.513 local terms energy: -121.886199 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -26.627 Dist. restrs. and SS energy: 11.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -602.983924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.983924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.354152 (E_RNA) where: Base-Base interactions energy: -434.583 where: short stacking energy: -167.173 Base-Backbone interact. energy: -0.002 local terms energy: -168.768709 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -594.222787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.222787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.489096 (E_RNA) where: Base-Base interactions energy: -432.183 where: short stacking energy: -164.315 Base-Backbone interact. energy: -0.088 local terms energy: -162.217559 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -580.648604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.648604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.047270 (E_RNA) where: Base-Base interactions energy: -420.894 where: short stacking energy: -160.289 Base-Backbone interact. energy: -0.179 local terms energy: -159.974585 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -577.079211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.079211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.301190 (E_RNA) where: Base-Base interactions energy: -432.384 where: short stacking energy: -170.439 Base-Backbone interact. energy: -0.007 local terms energy: -144.910722 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -578.858794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.858794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.434818 (E_RNA) where: Base-Base interactions energy: -423.500 where: short stacking energy: -165.801 Base-Backbone interact. energy: -0.125 local terms energy: -155.810555 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -528.076060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.076060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.652986 (E_RNA) where: Base-Base interactions energy: -392.937 where: short stacking energy: -148.152 Base-Backbone interact. energy: 1.285 local terms energy: -137.000103 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -526.292265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.292265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.231224 (E_RNA) where: Base-Base interactions energy: -391.665 where: short stacking energy: -144.415 Base-Backbone interact. energy: 3.467 local terms energy: -139.033109 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -512.054180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.054180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.954138 (E_RNA) where: Base-Base interactions energy: -375.421 where: short stacking energy: -137.421 Base-Backbone interact. energy: -0.474 local terms energy: -138.059099 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -422.379440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.379440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.724002 (E_RNA) where: Base-Base interactions energy: -311.952 where: short stacking energy: -109.567 Base-Backbone interact. energy: 0.693 local terms energy: -117.464273 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -28.678 Dist. restrs. and SS energy: 6.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -409.337096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.337096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.047376 (E_RNA) where: Base-Base interactions energy: -301.994 where: short stacking energy: -112.720 Base-Backbone interact. energy: 0.643 local terms energy: -113.697129 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -29.643 Dist. restrs. and SS energy: 5.710 (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: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -604.969004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.969004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.291766 (E_RNA) where: Base-Base interactions energy: -444.229 where: short stacking energy: -168.807 Base-Backbone interact. energy: -0.002 local terms energy: -161.061430 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -596.184768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.184768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.291643 (E_RNA) where: Base-Base interactions energy: -435.020 where: short stacking energy: -169.802 Base-Backbone interact. energy: -0.042 local terms energy: -161.274717 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -575.748632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.748632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.138943 (E_RNA) where: Base-Base interactions energy: -423.799 where: short stacking energy: -164.442 Base-Backbone interact. energy: -0.038 local terms energy: -152.301503 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -588.620711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.620711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.885353 (E_RNA) where: Base-Base interactions energy: -432.259 where: short stacking energy: -165.580 Base-Backbone interact. energy: -0.001 local terms energy: -156.625316 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -571.991600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.991600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.405574 (E_RNA) where: Base-Base interactions energy: -426.192 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.004 local terms energy: -146.209904 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -516.016363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.016363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.754115 (E_RNA) where: Base-Base interactions energy: -372.311 where: short stacking energy: -136.517 Base-Backbone interact. energy: 0.283 local terms energy: -144.725662 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -38.218 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -512.700725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.700725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.199754 (E_RNA) where: Base-Base interactions energy: -371.906 where: short stacking energy: -143.594 Base-Backbone interact. energy: -0.996 local terms energy: -141.297438 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -43.084 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -427.374730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.374730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.958478 (E_RNA) where: Base-Base interactions energy: -306.964 where: short stacking energy: -108.469 Base-Backbone interact. energy: 0.374 local terms energy: -126.368057 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -26.765 Dist. restrs. and SS energy: 5.584 (S_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: 323 Temperature: 1.300000 Total energy: -512.207060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.207060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.994595 (E_RNA) where: Base-Base interactions energy: -378.314 where: short stacking energy: -130.864 Base-Backbone interact. energy: 0.754 local terms energy: -136.434267 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -398.716029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.716029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.982332 (E_RNA) where: Base-Base interactions energy: -302.680 where: short stacking energy: -111.986 Base-Backbone interact. energy: -1.165 local terms energy: -108.137590 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -21.997 Dist. restrs. and SS energy: 13.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -598.452143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.452143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.866722 (E_RNA) where: Base-Base interactions energy: -432.236 where: short stacking energy: -167.117 Base-Backbone interact. energy: -0.002 local terms energy: -166.629459 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -598.139564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.139564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.533470 (E_RNA) where: Base-Base interactions energy: -438.658 where: short stacking energy: -165.257 Base-Backbone interact. energy: -0.001 local terms energy: -159.875066 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -592.402040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.402040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.435045 (E_RNA) where: Base-Base interactions energy: -435.961 where: short stacking energy: -164.055 Base-Backbone interact. energy: -0.000 local terms energy: -156.473676 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -571.166075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.166075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.445717 (E_RNA) where: Base-Base interactions energy: -425.533 where: short stacking energy: -158.739 Base-Backbone interact. energy: 0.321 local terms energy: -146.233487 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -533.460768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.460768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.881090 (E_RNA) where: Base-Base interactions energy: -383.971 where: short stacking energy: -141.691 Base-Backbone interact. energy: -0.224 local terms energy: -152.686417 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -40.462 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -562.678046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.678046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.289766 (E_RNA) where: Base-Base interactions energy: -415.267 where: short stacking energy: -160.565 Base-Backbone interact. energy: -0.001 local terms energy: -149.087364 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -45.113 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -528.616189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.616189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.228058 (E_RNA) where: Base-Base interactions energy: -390.286 where: short stacking energy: -138.759 Base-Backbone interact. energy: -0.484 local terms energy: -138.458107 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -38.998 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -413.124432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.124432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.660376 (E_RNA) where: Base-Base interactions energy: -321.933 where: short stacking energy: -111.207 Base-Backbone interact. energy: -0.022 local terms energy: -101.554464 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -22.768 Dist. restrs. and SS energy: 9.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -500.140385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.140385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.106443 (E_RNA) where: Base-Base interactions energy: -383.124 where: short stacking energy: -140.995 Base-Backbone interact. energy: -0.409 local terms energy: -118.574050 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -402.288981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.288981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.636369 (E_RNA) where: Base-Base interactions energy: -300.578 where: short stacking energy: -103.359 Base-Backbone interact. energy: -0.084 local terms energy: -112.627704 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -25.205 Dist. restrs. and SS energy: 10.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -600.769407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.769407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.812975 (E_RNA) where: Base-Base interactions energy: -440.143 where: short stacking energy: -169.598 Base-Backbone interact. energy: -0.002 local terms energy: -160.668273 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -600.154981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.154981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.327214 (E_RNA) where: Base-Base interactions energy: -442.636 where: short stacking energy: -171.911 Base-Backbone interact. energy: -0.015 local terms energy: -157.676342 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -586.995087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.995087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.035981 (E_RNA) where: Base-Base interactions energy: -437.259 where: short stacking energy: -168.117 Base-Backbone interact. energy: -0.001 local terms energy: -150.105751 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -573.751728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.751728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.897058 (E_RNA) where: Base-Base interactions energy: -429.041 where: short stacking energy: -165.943 Base-Backbone interact. energy: -0.025 local terms energy: -144.831024 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -533.397862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.397862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.257231 (E_RNA) where: Base-Base interactions energy: -378.670 where: short stacking energy: -144.277 Base-Backbone interact. energy: -0.148 local terms energy: -155.439316 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -42.255 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -568.974530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.974530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.468000 (E_RNA) where: Base-Base interactions energy: -414.657 where: short stacking energy: -160.615 Base-Backbone interact. energy: -0.001 local terms energy: -154.810576 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -518.897050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.897050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.686161 (E_RNA) where: Base-Base interactions energy: -385.857 where: short stacking energy: -143.183 Base-Backbone interact. energy: 1.704 local terms energy: -136.533450 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -505.457843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.457843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.356503 (E_RNA) where: Base-Base interactions energy: -377.073 where: short stacking energy: -144.999 Base-Backbone interact. energy: 1.208 local terms energy: -132.491721 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -419.398561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.398561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.335606 (E_RNA) where: Base-Base interactions energy: -305.911 where: short stacking energy: -109.328 Base-Backbone interact. energy: 1.735 local terms energy: -122.492083 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -25.715 Dist. restrs. and SS energy: 5.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -384.397115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.397115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.423694 (E_RNA) where: Base-Base interactions energy: -295.892 where: short stacking energy: -110.221 Base-Backbone interact. energy: -0.440 local terms energy: -110.884053 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -28.253 Dist. restrs. and SS energy: 22.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -618.705856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.705856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.175803 (E_RNA) where: Base-Base interactions energy: -446.789 where: short stacking energy: -169.849 Base-Backbone interact. energy: -0.001 local terms energy: -173.109570 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -592.809777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.809777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.466105 (E_RNA) where: Base-Base interactions energy: -429.272 where: short stacking energy: -164.386 Base-Backbone interact. energy: -0.002 local terms energy: -164.192059 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -594.348667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.348667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.592897 (E_RNA) where: Base-Base interactions energy: -436.720 where: short stacking energy: -165.275 Base-Backbone interact. energy: -0.001 local terms energy: -158.359239 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -579.631892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.631892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.910708 (E_RNA) where: Base-Base interactions energy: -426.135 where: short stacking energy: -162.054 Base-Backbone interact. energy: -0.029 local terms energy: -153.746728 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -573.857456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.857456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.402051 (E_RNA) where: Base-Base interactions energy: -418.118 where: short stacking energy: -159.798 Base-Backbone interact. energy: -0.003 local terms energy: -158.477616 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -521.139555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.139555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.195930 (E_RNA) where: Base-Base interactions energy: -379.148 where: short stacking energy: -139.880 Base-Backbone interact. energy: 1.994 local terms energy: -146.041519 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -39.950 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -523.097791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.097791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.410362 (E_RNA) where: Base-Base interactions energy: -404.258 where: short stacking energy: -147.062 Base-Backbone interact. energy: 4.795 local terms energy: -123.947042 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -41.025 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -494.445566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.445566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.548964 (E_RNA) where: Base-Base interactions energy: -379.454 where: short stacking energy: -139.331 Base-Backbone interact. energy: 3.968 local terms energy: -123.062607 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -41.116 Dist. restrs. and SS energy: 4.103 (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: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -383.204453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.204453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.192831 (E_RNA) where: Base-Base interactions energy: -297.660 where: short stacking energy: -114.482 Base-Backbone interact. energy: -0.383 local terms energy: -101.546088 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -11.788 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -25.212 Dist. restrs. and SS energy: 15.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -410.520836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.520836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.608698 (E_RNA) where: Base-Base interactions energy: -320.697 where: short stacking energy: -109.305 Base-Backbone interact. energy: 1.404 local terms energy: -94.315328 where: bonds (distance) C4'-P energy: -7.503 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -4.453 tors. eta vs tors. theta energy: -25.142 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -600.674436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.674436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.783138 (E_RNA) where: Base-Base interactions energy: -432.845 where: short stacking energy: -166.461 Base-Backbone interact. energy: -0.042 local terms energy: -168.312099 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -52.191 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -590.351523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.351523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.510236 (E_RNA) where: Base-Base interactions energy: -430.876 where: short stacking energy: -162.994 Base-Backbone interact. energy: -0.575 local terms energy: -159.058568 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -589.742506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.742506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.008093 (E_RNA) where: Base-Base interactions energy: -425.703 where: short stacking energy: -161.644 Base-Backbone interact. energy: -0.001 local terms energy: -164.303362 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -572.604384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.604384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.359197 (E_RNA) where: Base-Base interactions energy: -416.710 where: short stacking energy: -164.385 Base-Backbone interact. energy: -0.042 local terms energy: -158.942694 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.335 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -568.141107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.141107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.625555 (E_RNA) where: Base-Base interactions energy: -418.621 where: short stacking energy: -159.226 Base-Backbone interact. energy: -0.131 local terms energy: -149.873699 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -528.461758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.461758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.812193 (E_RNA) where: Base-Base interactions energy: -391.270 where: short stacking energy: -149.427 Base-Backbone interact. energy: -0.039 local terms energy: -138.503251 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -40.208 Dist. restrs. and SS energy: 1.350 (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: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -502.691912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.691912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.109596 (E_RNA) where: Base-Base interactions energy: -371.696 where: short stacking energy: -133.359 Base-Backbone interact. energy: 1.791 local terms energy: -136.203928 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -40.722 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -490.795425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.795425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.336961 (E_RNA) where: Base-Base interactions energy: -360.327 where: short stacking energy: -130.959 Base-Backbone interact. energy: 0.303 local terms energy: -133.312997 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -37.882 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -397.399855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.399855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.513349 (E_RNA) where: Base-Base interactions energy: -298.679 where: short stacking energy: -101.768 Base-Backbone interact. energy: -0.679 local terms energy: -104.154544 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -24.166 Dist. restrs. and SS energy: 6.113 (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: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -388.635790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.635790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.398778 (E_RNA) where: Base-Base interactions energy: -288.241 where: short stacking energy: -98.886 Base-Backbone interact. energy: 0.714 local terms energy: -105.870928 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -22.535 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -608.121274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.121274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.242386 (E_RNA) where: Base-Base interactions energy: -441.443 where: short stacking energy: -169.091 Base-Backbone interact. energy: -0.002 local terms energy: -166.797991 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -597.488783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.488783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.990591 (E_RNA) where: Base-Base interactions energy: -434.006 where: short stacking energy: -165.211 Base-Backbone interact. energy: -0.163 local terms energy: -165.095929 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -584.404562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.404562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.718035 (E_RNA) where: Base-Base interactions energy: -422.613 where: short stacking energy: -164.459 Base-Backbone interact. energy: -0.016 local terms energy: -162.089698 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -580.838774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.838774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.187422 (E_RNA) where: Base-Base interactions energy: -420.287 where: short stacking energy: -156.153 Base-Backbone interact. energy: -0.042 local terms energy: -160.858810 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -577.020867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.020867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.263519 (E_RNA) where: Base-Base interactions energy: -419.884 where: short stacking energy: -155.265 Base-Backbone interact. energy: -0.000 local terms energy: -157.379615 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -520.844711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.844711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.593892 (E_RNA) where: Base-Base interactions energy: -373.302 where: short stacking energy: -138.012 Base-Backbone interact. energy: -0.341 local terms energy: -148.951229 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 1.749 (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: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -523.325559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.325559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.296244 (E_RNA) where: Base-Base interactions energy: -380.514 where: short stacking energy: -140.567 Base-Backbone interact. energy: 1.428 local terms energy: -145.210001 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -492.962630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.962630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.023285 (E_RNA) where: Base-Base interactions energy: -369.313 where: short stacking energy: -134.742 Base-Backbone interact. energy: -0.923 local terms energy: -126.787223 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 4.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -398.910131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.910131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.447328 (E_RNA) where: Base-Base interactions energy: -297.260 where: short stacking energy: -108.486 Base-Backbone interact. energy: -0.196 local terms energy: -108.990449 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -27.548 Dist. restrs. and SS energy: 7.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -397.944391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.944391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.170878 (E_RNA) where: Base-Base interactions energy: -290.553 where: short stacking energy: -110.052 Base-Backbone interact. energy: 1.483 local terms energy: -115.100410 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -20.936 Dist. restrs. and SS energy: 6.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -600.992953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.992953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.456606 (E_RNA) where: Base-Base interactions energy: -436.600 where: short stacking energy: -170.414 Base-Backbone interact. energy: -0.001 local terms energy: -164.855138 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -600.712604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.712604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.808895 (E_RNA) where: Base-Base interactions energy: -427.015 where: short stacking energy: -157.287 Base-Backbone interact. energy: -0.211 local terms energy: -173.582716 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -584.140850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.140850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.407025 (E_RNA) where: Base-Base interactions energy: -431.581 where: short stacking energy: -165.072 Base-Backbone interact. energy: -0.000 local terms energy: -153.966741 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -582.170683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.170683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.849218 (E_RNA) where: Base-Base interactions energy: -426.319 where: short stacking energy: -165.167 Base-Backbone interact. energy: -0.002 local terms energy: -156.528414 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -32.938 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -575.317821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.317821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.676282 (E_RNA) where: Base-Base interactions energy: -421.134 where: short stacking energy: -159.652 Base-Backbone interact. energy: -0.010 local terms energy: -154.805619 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -530.572083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.572083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.228632 (E_RNA) where: Base-Base interactions energy: -393.293 where: short stacking energy: -144.980 Base-Backbone interact. energy: -0.655 local terms energy: -137.280968 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -507.561528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.561528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.355212 (E_RNA) where: Base-Base interactions energy: -380.180 where: short stacking energy: -148.283 Base-Backbone interact. energy: -0.404 local terms energy: -129.771372 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -40.798 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -525.749636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.749636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.368015 (E_RNA) where: Base-Base interactions energy: -393.325 where: short stacking energy: -152.491 Base-Backbone interact. energy: -0.363 local terms energy: -133.680018 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -424.627430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.627430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.636750 (E_RNA) where: Base-Base interactions energy: -318.953 where: short stacking energy: -113.494 Base-Backbone interact. energy: 0.636 local terms energy: -115.319039 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -31.457 Dist. restrs. and SS energy: 9.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -375.410363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.410363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.466763 (E_RNA) where: Base-Base interactions energy: -279.782 where: short stacking energy: -101.984 Base-Backbone interact. energy: 0.717 local terms energy: -107.401387 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -29.899 Dist. restrs. and SS energy: 11.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -603.911302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.911302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.058918 (E_RNA) where: Base-Base interactions energy: -436.607 where: short stacking energy: -167.540 Base-Backbone interact. energy: -0.477 local terms energy: -166.975183 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -589.242512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.242512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.714765 (E_RNA) where: Base-Base interactions energy: -436.480 where: short stacking energy: -169.252 Base-Backbone interact. energy: -0.002 local terms energy: -153.233382 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -584.710550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.710550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.051624 (E_RNA) where: Base-Base interactions energy: -427.631 where: short stacking energy: -159.241 Base-Backbone interact. energy: -0.001 local terms energy: -157.419183 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -582.770992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.770992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.111262 (E_RNA) where: Base-Base interactions energy: -425.896 where: short stacking energy: -156.771 Base-Backbone interact. energy: -0.006 local terms energy: -157.209819 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -576.246089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.246089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.194572 (E_RNA) where: Base-Base interactions energy: -417.724 where: short stacking energy: -161.956 Base-Backbone interact. energy: -0.004 local terms energy: -159.466984 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -521.185424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.185424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.086009 (E_RNA) where: Base-Base interactions energy: -383.234 where: short stacking energy: -147.781 Base-Backbone interact. energy: -0.604 local terms energy: -140.248114 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -43.415 Dist. restrs. and SS energy: 2.901 (S_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: 330 Temperature: 1.200000 Total energy: -507.846811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.846811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.147396 (E_RNA) where: Base-Base interactions energy: -379.136 where: short stacking energy: -138.394 Base-Backbone interact. energy: -1.052 local terms energy: -131.959537 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: 4.301 (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: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -496.540174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.540174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.874698 (E_RNA) where: Base-Base interactions energy: -375.186 where: short stacking energy: -128.831 Base-Backbone interact. energy: -0.582 local terms energy: -122.107152 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -401.405807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.405807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.869104 (E_RNA) where: Base-Base interactions energy: -288.123 where: short stacking energy: -101.811 Base-Backbone interact. energy: 1.787 local terms energy: -120.532997 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -24.043 Dist. restrs. and SS energy: 5.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -384.959250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.959250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.826546 (E_RNA) where: Base-Base interactions energy: -293.602 where: short stacking energy: -117.961 Base-Backbone interact. energy: 2.926 local terms energy: -117.151052 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -25.097 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: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -601.596197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.596197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.941216 (E_RNA) where: Base-Base interactions energy: -439.498 where: short stacking energy: -167.209 Base-Backbone interact. energy: -0.000 local terms energy: -162.443242 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -608.715006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.715006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.838864 (E_RNA) where: Base-Base interactions energy: -442.280 where: short stacking energy: -168.749 Base-Backbone interact. energy: -0.212 local terms energy: -166.954776 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -586.170445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.170445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.917333 (E_RNA) where: Base-Base interactions energy: -424.615 where: short stacking energy: -166.037 Base-Backbone interact. energy: -0.010 local terms energy: -162.292863 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -588.471572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.471572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.321602 (E_RNA) where: Base-Base interactions energy: -422.201 where: short stacking energy: -163.739 Base-Backbone interact. energy: -0.429 local terms energy: -166.725213 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -563.377135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.377135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.872520 (E_RNA) where: Base-Base interactions energy: -418.301 where: short stacking energy: -153.772 Base-Backbone interact. energy: -0.004 local terms energy: -145.567728 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -46.739 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -531.427857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.427857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.094300 (E_RNA) where: Base-Base interactions energy: -398.648 where: short stacking energy: -149.113 Base-Backbone interact. energy: -0.924 local terms energy: -132.522243 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -40.123 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -507.170653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.170653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.060344 (E_RNA) where: Base-Base interactions energy: -377.189 where: short stacking energy: -132.169 Base-Backbone interact. energy: 1.697 local terms energy: -133.567967 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -41.202 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -518.553054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.553054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.539566 (E_RNA) where: Base-Base interactions energy: -382.513 where: short stacking energy: -141.694 Base-Backbone interact. energy: 2.682 local terms energy: -140.708420 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -40.604 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -386.057234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.057234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.815506 (E_RNA) where: Base-Base interactions energy: -285.942 where: short stacking energy: -100.725 Base-Backbone interact. energy: 3.695 local terms energy: -112.568351 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -23.794 Dist. restrs. and SS energy: 8.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -429.184468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.184468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.735263 (E_RNA) where: Base-Base interactions energy: -320.931 where: short stacking energy: -118.670 Base-Backbone interact. energy: -0.116 local terms energy: -111.688721 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -31.823 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -598.341519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.341519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.820024 (E_RNA) where: Base-Base interactions energy: -432.532 where: short stacking energy: -162.765 Base-Backbone interact. energy: -0.082 local terms energy: -166.206595 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -599.356753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.356753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.627585 (E_RNA) where: Base-Base interactions energy: -440.294 where: short stacking energy: -167.681 Base-Backbone interact. energy: -0.000 local terms energy: -159.421548 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -586.697426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.697426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.903457 (E_RNA) where: Base-Base interactions energy: -425.903 where: short stacking energy: -161.242 Base-Backbone interact. energy: -0.002 local terms energy: -160.998257 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -580.607412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.607412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.702665 (E_RNA) where: Base-Base interactions energy: -420.687 where: short stacking energy: -160.994 Base-Backbone interact. energy: -0.446 local terms energy: -159.569920 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -568.909676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.909676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.145144 (E_RNA) where: Base-Base interactions energy: -417.090 where: short stacking energy: -157.418 Base-Backbone interact. energy: -0.165 local terms energy: -151.890584 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -533.673873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.673873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.632537 (E_RNA) where: Base-Base interactions energy: -402.983 where: short stacking energy: -143.324 Base-Backbone interact. energy: 0.200 local terms energy: -131.849682 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -519.449997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.449997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.247694 (E_RNA) where: Base-Base interactions energy: -378.757 where: short stacking energy: -138.323 Base-Backbone interact. energy: -0.083 local terms energy: -141.407023 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -509.495409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.495409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.915015 (E_RNA) where: Base-Base interactions energy: -382.010 where: short stacking energy: -137.809 Base-Backbone interact. energy: -0.636 local terms energy: -128.268574 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -473.567782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.567782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.697054 (E_RNA) where: Base-Base interactions energy: -348.465 where: short stacking energy: -122.368 Base-Backbone interact. energy: -0.095 local terms energy: -130.136639 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -32.531 Dist. restrs. and SS energy: 5.129 (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: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -372.044191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.044191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.930752 (E_RNA) where: Base-Base interactions energy: -280.933 where: short stacking energy: -102.929 Base-Backbone interact. energy: 3.319 local terms energy: -101.317612 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -26.177 Dist. restrs. and SS energy: 6.887 (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: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -599.040864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.040864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.350209 (E_RNA) where: Base-Base interactions energy: -434.650 where: short stacking energy: -166.594 Base-Backbone interact. energy: 0.187 local terms energy: -165.941704 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -591.632635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.632635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.210708 (E_RNA) where: Base-Base interactions energy: -429.615 where: short stacking energy: -162.826 Base-Backbone interact. energy: -0.002 local terms energy: -162.593344 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -588.717352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.717352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.804202 (E_RNA) where: Base-Base interactions energy: -431.559 where: short stacking energy: -164.935 Base-Backbone interact. energy: -0.591 local terms energy: -158.075095 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.421 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -585.466643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.466643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.884095 (E_RNA) where: Base-Base interactions energy: -426.675 where: short stacking energy: -162.162 Base-Backbone interact. energy: -0.575 local terms energy: -159.127216 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -563.767376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.767376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.854532 (E_RNA) where: Base-Base interactions energy: -417.214 where: short stacking energy: -156.056 Base-Backbone interact. energy: -0.015 local terms energy: -146.625769 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -528.527091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.527091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.274891 (E_RNA) where: Base-Base interactions energy: -394.138 where: short stacking energy: -140.491 Base-Backbone interact. energy: 1.548 local terms energy: -136.685195 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -506.814903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.814903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.410645 (E_RNA) where: Base-Base interactions energy: -376.354 where: short stacking energy: -142.360 Base-Backbone interact. energy: 0.076 local terms energy: -132.132768 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -510.690995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.690995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.947752 (E_RNA) where: Base-Base interactions energy: -380.262 where: short stacking energy: -138.965 Base-Backbone interact. energy: -0.981 local terms energy: -133.704119 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 4.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -467.543218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.543218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.582401 (E_RNA) where: Base-Base interactions energy: -357.871 where: short stacking energy: -131.788 Base-Backbone interact. energy: -0.012 local terms energy: -115.699829 where: bonds (distance) C4'-P energy: -12.051 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 6.039 (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: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -301.053577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.053577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.363717 (E_RNA) where: Base-Base interactions energy: -219.994 where: short stacking energy: -76.262 Base-Backbone interact. energy: 0.363 local terms energy: -96.732846 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -17.005 Dist. restrs. and SS energy: 15.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -592.451456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.451456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.851052 (E_RNA) where: Base-Base interactions energy: -427.802 where: short stacking energy: -159.083 Base-Backbone interact. energy: -0.243 local terms energy: -164.805752 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -603.509987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.509987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.873142 (E_RNA) where: Base-Base interactions energy: -443.133 where: short stacking energy: -175.221 Base-Backbone interact. energy: -0.000 local terms energy: -160.739386 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -587.713331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.713331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.127206 (E_RNA) where: Base-Base interactions energy: -433.972 where: short stacking energy: -165.493 Base-Backbone interact. energy: -0.006 local terms energy: -154.887735 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -581.553277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.553277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.794214 (E_RNA) where: Base-Base interactions energy: -418.568 where: short stacking energy: -155.604 Base-Backbone interact. energy: -0.001 local terms energy: -163.341084 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -563.385838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.385838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.870829 (E_RNA) where: Base-Base interactions energy: -418.838 where: short stacking energy: -155.895 Base-Backbone interact. energy: -0.239 local terms energy: -144.794385 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -529.330439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.330439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.970517 (E_RNA) where: Base-Base interactions energy: -383.178 where: short stacking energy: -145.166 Base-Backbone interact. energy: -1.465 local terms energy: -145.327936 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -524.033815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.033815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.625123 (E_RNA) where: Base-Base interactions energy: -375.871 where: short stacking energy: -137.235 Base-Backbone interact. energy: -1.883 local terms energy: -147.871115 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -41.046 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -497.654065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.654065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.058192 (E_RNA) where: Base-Base interactions energy: -375.359 where: short stacking energy: -136.974 Base-Backbone interact. energy: -0.883 local terms energy: -126.816031 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 5.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -466.692717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.692717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.386246 (E_RNA) where: Base-Base interactions energy: -348.056 where: short stacking energy: -122.744 Base-Backbone interact. energy: -0.337 local terms energy: -119.993199 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -33.261 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -347.622877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.622877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.685258 (E_RNA) where: Base-Base interactions energy: -277.342 where: short stacking energy: -99.007 Base-Backbone interact. energy: -1.625 local terms energy: -81.717746 where: bonds (distance) C4'-P energy: -6.986 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -20.387 Dist. restrs. and SS energy: 13.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -602.362065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.362065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.206188 (E_RNA) where: Base-Base interactions energy: -432.395 where: short stacking energy: -168.533 Base-Backbone interact. energy: -0.131 local terms energy: -171.458227 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -598.942313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.942313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.241740 (E_RNA) where: Base-Base interactions energy: -442.380 where: short stacking energy: -165.552 Base-Backbone interact. energy: -0.006 local terms energy: -156.997590 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -589.602055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.602055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.692008 (E_RNA) where: Base-Base interactions energy: -435.115 where: short stacking energy: -164.346 Base-Backbone interact. energy: -0.577 local terms energy: -154.000593 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -578.633464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.633464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.926431 (E_RNA) where: Base-Base interactions energy: -420.183 where: short stacking energy: -153.874 Base-Backbone interact. energy: -0.029 local terms energy: -158.714434 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -573.400802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.400802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.564373 (E_RNA) where: Base-Base interactions energy: -415.758 where: short stacking energy: -153.475 Base-Backbone interact. energy: -0.002 local terms energy: -157.972044 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -529.135513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.135513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.385551 (E_RNA) where: Base-Base interactions energy: -394.164 where: short stacking energy: -141.246 Base-Backbone interact. energy: -0.778 local terms energy: -134.442659 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -512.895790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.895790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.537491 (E_RNA) where: Base-Base interactions energy: -372.617 where: short stacking energy: -139.491 Base-Backbone interact. energy: -0.263 local terms energy: -141.657298 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -40.494 Dist. restrs. and SS energy: 1.642 (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: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -482.393359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.393359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.898702 (E_RNA) where: Base-Base interactions energy: -362.312 where: short stacking energy: -138.933 Base-Backbone interact. energy: -0.526 local terms energy: -128.060361 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 8.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -476.999337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.999337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.585222 (E_RNA) where: Base-Base interactions energy: -355.568 where: short stacking energy: -126.749 Base-Backbone interact. energy: -0.623 local terms energy: -126.394522 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: 5.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -381.213669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.213669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.614624 (E_RNA) where: Base-Base interactions energy: -302.952 where: short stacking energy: -104.831 Base-Backbone interact. energy: 2.802 local terms energy: -94.464576 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -23.239 Dist. restrs. and SS energy: 13.401 (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: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -602.851080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.851080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.956739 (E_RNA) where: Base-Base interactions energy: -439.948 where: short stacking energy: -165.699 Base-Backbone interact. energy: -0.001 local terms energy: -163.844772 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -591.339799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.339799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.616426 (E_RNA) where: Base-Base interactions energy: -439.737 where: short stacking energy: -166.894 Base-Backbone interact. energy: -0.240 local terms energy: -151.741364 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -591.561614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.561614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.970729 (E_RNA) where: Base-Base interactions energy: -429.899 where: short stacking energy: -167.480 Base-Backbone interact. energy: -0.161 local terms energy: -162.535505 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -570.867132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.867132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.128427 (E_RNA) where: Base-Base interactions energy: -415.906 where: short stacking energy: -160.472 Base-Backbone interact. energy: -0.282 local terms energy: -154.940695 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -576.065847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.065847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.601295 (E_RNA) where: Base-Base interactions energy: -423.114 where: short stacking energy: -163.212 Base-Backbone interact. energy: -0.023 local terms energy: -153.464108 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -520.716795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.716795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.698831 (E_RNA) where: Base-Base interactions energy: -395.113 where: short stacking energy: -145.506 Base-Backbone interact. energy: -1.035 local terms energy: -125.551195 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -515.431193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.431193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.663400 (E_RNA) where: Base-Base interactions energy: -381.033 where: short stacking energy: -143.537 Base-Backbone interact. energy: 0.050 local terms energy: -135.681006 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -481.293098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.293098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.253330 (E_RNA) where: Base-Base interactions energy: -365.561 where: short stacking energy: -126.625 Base-Backbone interact. energy: -0.875 local terms energy: -120.816535 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -12.288 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 5.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -490.974467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.974467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.634039 (E_RNA) where: Base-Base interactions energy: -363.532 where: short stacking energy: -137.147 Base-Backbone interact. energy: -0.515 local terms energy: -131.587478 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -404.571979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.571979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.785301 (E_RNA) where: Base-Base interactions energy: -296.031 where: short stacking energy: -110.817 Base-Backbone interact. energy: 0.260 local terms energy: -117.014760 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -30.253 Dist. restrs. and SS energy: 8.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -607.757707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.757707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.833935 (E_RNA) where: Base-Base interactions energy: -441.541 where: short stacking energy: -165.302 Base-Backbone interact. energy: -0.123 local terms energy: -166.307476 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -596.991462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.991462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.267509 (E_RNA) where: Base-Base interactions energy: -428.888 where: short stacking energy: -162.041 Base-Backbone interact. energy: -0.554 local terms energy: -167.825184 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -597.826580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.826580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.981407 (E_RNA) where: Base-Base interactions energy: -434.339 where: short stacking energy: -167.115 Base-Backbone interact. energy: -0.000 local terms energy: -163.642249 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -575.714889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.714889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.502753 (E_RNA) where: Base-Base interactions energy: -422.739 where: short stacking energy: -160.295 Base-Backbone interact. energy: -0.003 local terms energy: -153.901086 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -572.369457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.369457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.635127 (E_RNA) where: Base-Base interactions energy: -429.002 where: short stacking energy: -160.431 Base-Backbone interact. energy: 0.208 local terms energy: -143.841192 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -531.218092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.218092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.952547 (E_RNA) where: Base-Base interactions energy: -394.162 where: short stacking energy: -146.445 Base-Backbone interact. energy: -0.324 local terms energy: -137.465951 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -524.791298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.791298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.217867 (E_RNA) where: Base-Base interactions energy: -389.106 where: short stacking energy: -139.562 Base-Backbone interact. energy: -0.040 local terms energy: -136.072643 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -497.803369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.803369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.406152 (E_RNA) where: Base-Base interactions energy: -381.782 where: short stacking energy: -140.431 Base-Backbone interact. energy: -0.219 local terms energy: -122.405425 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -44.608 Dist. restrs. and SS energy: 6.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -477.633684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.633684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.607350 (E_RNA) where: Base-Base interactions energy: -350.902 where: short stacking energy: -135.762 Base-Backbone interact. energy: -1.139 local terms energy: -128.565631 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -35.723 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -380.690820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.690820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.715411 (E_RNA) where: Base-Base interactions energy: -291.713 where: short stacking energy: -105.122 Base-Backbone interact. energy: 2.015 local terms energy: -102.018192 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -24.163 Dist. restrs. and SS energy: 11.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -610.940411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.940411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.127381 (E_RNA) where: Base-Base interactions energy: -440.149 where: short stacking energy: -168.864 Base-Backbone interact. energy: -0.004 local terms energy: -171.385081 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -593.797694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.797694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.976247 (E_RNA) where: Base-Base interactions energy: -435.596 where: short stacking energy: -161.739 Base-Backbone interact. energy: -0.001 local terms energy: -158.403853 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -583.968811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.968811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.471671 (E_RNA) where: Base-Base interactions energy: -424.549 where: short stacking energy: -164.432 Base-Backbone interact. energy: -0.003 local terms energy: -159.920204 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -580.800829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.800829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.359516 (E_RNA) where: Base-Base interactions energy: -422.672 where: short stacking energy: -159.246 Base-Backbone interact. energy: -0.004 local terms energy: -158.683739 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -540.096418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.096418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.541797 (E_RNA) where: Base-Base interactions energy: -396.210 where: short stacking energy: -142.529 Base-Backbone interact. energy: 0.363 local terms energy: -144.694204 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -568.014975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.014975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.616937 (E_RNA) where: Base-Base interactions energy: -420.872 where: short stacking energy: -163.333 Base-Backbone interact. energy: -0.362 local terms energy: -147.382033 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -511.372078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.372078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.898574 (E_RNA) where: Base-Base interactions energy: -386.728 where: short stacking energy: -130.967 Base-Backbone interact. energy: 1.684 local terms energy: -126.855297 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -496.400686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.400686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.788315 (E_RNA) where: Base-Base interactions energy: -376.589 where: short stacking energy: -139.449 Base-Backbone interact. energy: 0.343 local terms energy: -126.542393 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -35.035 Dist. restrs. and SS energy: 6.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -473.373080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.373080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.529612 (E_RNA) where: Base-Base interactions energy: -351.108 where: short stacking energy: -127.772 Base-Backbone interact. energy: -0.605 local terms energy: -124.815705 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -36.715 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -390.434102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.434102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.984814 (E_RNA) where: Base-Base interactions energy: -280.565 where: short stacking energy: -98.838 Base-Backbone interact. energy: 3.419 local terms energy: -118.904071 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -25.567 Dist. restrs. and SS energy: 5.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -605.540375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.540375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.824259 (E_RNA) where: Base-Base interactions energy: -437.572 where: short stacking energy: -171.824 Base-Backbone interact. energy: -0.002 local terms energy: -168.250477 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -52.299 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -587.499391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.499391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.759288 (E_RNA) where: Base-Base interactions energy: -425.080 where: short stacking energy: -164.573 Base-Backbone interact. energy: -0.004 local terms energy: -162.675209 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -588.133014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.133014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.699908 (E_RNA) where: Base-Base interactions energy: -431.959 where: short stacking energy: -163.577 Base-Backbone interact. energy: -0.000 local terms energy: -156.740622 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -541.625089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.625089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.002099 (E_RNA) where: Base-Base interactions energy: -404.677 where: short stacking energy: -149.912 Base-Backbone interact. energy: 3.306 local terms energy: -140.630853 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -577.353841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.353841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.083690 (E_RNA) where: Base-Base interactions energy: -435.502 where: short stacking energy: -163.829 Base-Backbone interact. energy: -0.003 local terms energy: -142.579168 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -11.248 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -562.571045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.571045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.862354 (E_RNA) where: Base-Base interactions energy: -414.323 where: short stacking energy: -155.729 Base-Backbone interact. energy: -0.481 local terms energy: -148.059028 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -526.166292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.166292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.739521 (E_RNA) where: Base-Base interactions energy: -401.375 where: short stacking energy: -143.140 Base-Backbone interact. energy: 5.900 local terms energy: -131.264617 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -35.161 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -497.572899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.572899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.430850 (E_RNA) where: Base-Base interactions energy: -366.093 where: short stacking energy: -130.080 Base-Backbone interact. energy: 0.409 local terms energy: -134.746832 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -508.004237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.004237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.823821 (E_RNA) where: Base-Base interactions energy: -379.635 where: short stacking energy: -142.555 Base-Backbone interact. energy: 1.343 local terms energy: -132.532394 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -397.177882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.177882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.045846 (E_RNA) where: Base-Base interactions energy: -299.962 where: short stacking energy: -104.253 Base-Backbone interact. energy: 4.683 local terms energy: -106.766692 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -21.077 Dist. restrs. and SS energy: 4.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -607.061053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.061053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.244915 (E_RNA) where: Base-Base interactions energy: -448.776 where: short stacking energy: -169.213 Base-Backbone interact. energy: -0.122 local terms energy: -158.346725 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -593.740240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.740240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.892718 (E_RNA) where: Base-Base interactions energy: -437.427 where: short stacking energy: -166.795 Base-Backbone interact. energy: -0.005 local terms energy: -156.460832 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -34.980 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -580.218287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.218287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.402889 (E_RNA) where: Base-Base interactions energy: -426.266 where: short stacking energy: -163.558 Base-Backbone interact. energy: -0.001 local terms energy: -154.136421 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -532.681790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.681790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.586378 (E_RNA) where: Base-Base interactions energy: -389.126 where: short stacking energy: -145.141 Base-Backbone interact. energy: -0.607 local terms energy: -143.853865 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -39.254 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -578.308404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.308404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.849591 (E_RNA) where: Base-Base interactions energy: -418.568 where: short stacking energy: -160.974 Base-Backbone interact. energy: 2.114 local terms energy: -162.672661 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -566.196302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.196302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.291041 (E_RNA) where: Base-Base interactions energy: -424.873 where: short stacking energy: -162.518 Base-Backbone interact. energy: -0.123 local terms energy: -142.505625 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -484.781543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.781543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.752874 (E_RNA) where: Base-Base interactions energy: -372.640 where: short stacking energy: -129.432 Base-Backbone interact. energy: 0.078 local terms energy: -113.191195 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -34.004 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -492.632459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.632459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.250817 (E_RNA) where: Base-Base interactions energy: -374.480 where: short stacking energy: -140.325 Base-Backbone interact. energy: -0.097 local terms energy: -122.673339 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 4.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -494.313032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.313032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.887632 (E_RNA) where: Base-Base interactions energy: -370.914 where: short stacking energy: -137.230 Base-Backbone interact. energy: 0.155 local terms energy: -129.128310 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 5.575 (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: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -386.358560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.358560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.869742 (E_RNA) where: Base-Base interactions energy: -292.793 where: short stacking energy: -103.372 Base-Backbone interact. energy: 3.655 local terms energy: -104.732015 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -25.157 Dist. restrs. and SS energy: 7.511 (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: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -599.883251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.883251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.964179 (E_RNA) where: Base-Base interactions energy: -438.811 where: short stacking energy: -165.708 Base-Backbone interact. energy: -0.284 local terms energy: -160.869523 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -596.807528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.807528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.357990 (E_RNA) where: Base-Base interactions energy: -436.935 where: short stacking energy: -170.530 Base-Backbone interact. energy: -0.002 local terms energy: -160.421562 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -587.455260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.455260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.537437 (E_RNA) where: Base-Base interactions energy: -433.394 where: short stacking energy: -163.883 Base-Backbone interact. energy: -0.009 local terms energy: -154.134424 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -576.983994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.983994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.209809 (E_RNA) where: Base-Base interactions energy: -425.114 where: short stacking energy: -166.095 Base-Backbone interact. energy: -0.296 local terms energy: -155.579557 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.781 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -534.990409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.990409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.870295 (E_RNA) where: Base-Base interactions energy: -396.025 where: short stacking energy: -144.294 Base-Backbone interact. energy: -0.264 local terms energy: -142.581190 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -564.665480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.665480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.090791 (E_RNA) where: Base-Base interactions energy: -426.609 where: short stacking energy: -168.844 Base-Backbone interact. energy: -0.048 local terms energy: -138.433013 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -471.705468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.705468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.024836 (E_RNA) where: Base-Base interactions energy: -348.153 where: short stacking energy: -119.913 Base-Backbone interact. energy: 2.980 local terms energy: -128.851990 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -501.848534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.848534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.867535 (E_RNA) where: Base-Base interactions energy: -376.196 where: short stacking energy: -136.406 Base-Backbone interact. energy: -0.096 local terms energy: -126.575762 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -36.136 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -486.329186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.329186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.140302 (E_RNA) where: Base-Base interactions energy: -368.419 where: short stacking energy: -137.060 Base-Backbone interact. energy: 0.053 local terms energy: -118.773580 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -372.786007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.786007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.708137 (E_RNA) where: Base-Base interactions energy: -278.794 where: short stacking energy: -93.759 Base-Backbone interact. energy: 1.677 local terms energy: -99.590902 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -21.173 Dist. restrs. and SS energy: 3.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -596.524244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.524244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.920184 (E_RNA) where: Base-Base interactions energy: -430.419 where: short stacking energy: -164.924 Base-Backbone interact. energy: -0.001 local terms energy: -166.500452 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -604.198666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.198666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.699589 (E_RNA) where: Base-Base interactions energy: -442.882 where: short stacking energy: -172.349 Base-Backbone interact. energy: -0.001 local terms energy: -161.817457 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -52.030 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -587.885460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.885460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.087396 (E_RNA) where: Base-Base interactions energy: -430.230 where: short stacking energy: -172.052 Base-Backbone interact. energy: -0.019 local terms energy: -157.838368 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -582.219150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.219150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.462957 (E_RNA) where: Base-Base interactions energy: -425.023 where: short stacking energy: -159.066 Base-Backbone interact. energy: -0.067 local terms energy: -158.512707 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -581.504604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.504604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.816848 (E_RNA) where: Base-Base interactions energy: -419.236 where: short stacking energy: -162.586 Base-Backbone interact. energy: -0.001 local terms energy: -162.579513 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -516.475320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.475320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.666810 (E_RNA) where: Base-Base interactions energy: -368.333 where: short stacking energy: -133.694 Base-Backbone interact. energy: -0.004 local terms energy: -149.329828 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -489.666354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.666354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.762481 (E_RNA) where: Base-Base interactions energy: -374.538 where: short stacking energy: -137.723 Base-Backbone interact. energy: -0.869 local terms energy: -117.355562 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -12.718 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -471.223648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.223648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.618405 (E_RNA) where: Base-Base interactions energy: -359.443 where: short stacking energy: -125.510 Base-Backbone interact. energy: -0.145 local terms energy: -117.030370 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -33.046 Dist. restrs. and SS energy: 5.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -498.691591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.691591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.888377 (E_RNA) where: Base-Base interactions energy: -368.896 where: short stacking energy: -129.147 Base-Backbone interact. energy: -0.372 local terms energy: -131.619789 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -36.512 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -411.123859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.123859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.854705 (E_RNA) where: Base-Base interactions energy: -303.366 where: short stacking energy: -101.872 Base-Backbone interact. energy: 1.633 local terms energy: -111.121084 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: -25.305 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -605.791308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.791308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.855728 (E_RNA) where: Base-Base interactions energy: -440.907 where: short stacking energy: -166.365 Base-Backbone interact. energy: -0.004 local terms energy: -164.944857 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -610.279088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.279088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.701608 (E_RNA) where: Base-Base interactions energy: -447.841 where: short stacking energy: -174.846 Base-Backbone interact. energy: -0.001 local terms energy: -162.860374 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -592.908931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.908931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.179217 (E_RNA) where: Base-Base interactions energy: -427.250 where: short stacking energy: -164.010 Base-Backbone interact. energy: -0.001 local terms energy: -165.928143 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -583.396356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.396356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.473549 (E_RNA) where: Base-Base interactions energy: -437.274 where: short stacking energy: -171.178 Base-Backbone interact. energy: -0.003 local terms energy: -146.255393 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -578.320095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.320095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.345248 (E_RNA) where: Base-Base interactions energy: -420.063 where: short stacking energy: -158.595 Base-Backbone interact. energy: -0.006 local terms energy: -158.277010 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -533.665696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.665696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.474553 (E_RNA) where: Base-Base interactions energy: -392.220 where: short stacking energy: -140.896 Base-Backbone interact. energy: 0.650 local terms energy: -142.904757 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -507.545413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.545413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.070170 (E_RNA) where: Base-Base interactions energy: -376.252 where: short stacking energy: -135.114 Base-Backbone interact. energy: 0.429 local terms energy: -132.246596 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -504.103875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.103875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.285177 (E_RNA) where: Base-Base interactions energy: -375.506 where: short stacking energy: -132.820 Base-Backbone interact. energy: -0.943 local terms energy: -131.836309 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 4.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -449.611038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.611038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.170668 (E_RNA) where: Base-Base interactions energy: -329.566 where: short stacking energy: -115.435 Base-Backbone interact. energy: -0.211 local terms energy: -122.394236 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -12.499 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -32.353 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -392.268984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.268984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.635248 (E_RNA) where: Base-Base interactions energy: -297.559 where: short stacking energy: -106.506 Base-Backbone interact. energy: 1.583 local terms energy: -99.658896 where: bonds (distance) C4'-P energy: -13.050 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -23.744 Dist. restrs. and SS energy: 3.366 (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: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -602.652198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.652198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.765345 (E_RNA) where: Base-Base interactions energy: -441.253 where: short stacking energy: -169.720 Base-Backbone interact. energy: -0.003 local terms energy: -161.509702 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -591.027523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.027523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.391359 (E_RNA) where: Base-Base interactions energy: -432.661 where: short stacking energy: -163.657 Base-Backbone interact. energy: -0.001 local terms energy: -158.729406 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -590.645660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.645660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.896263 (E_RNA) where: Base-Base interactions energy: -433.930 where: short stacking energy: -163.657 Base-Backbone interact. energy: -0.161 local terms energy: -156.805520 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -586.980636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.980636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.637203 (E_RNA) where: Base-Base interactions energy: -426.961 where: short stacking energy: -166.141 Base-Backbone interact. energy: -0.002 local terms energy: -160.673951 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -524.420342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.420342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.606413 (E_RNA) where: Base-Base interactions energy: -386.015 where: short stacking energy: -138.666 Base-Backbone interact. energy: 1.786 local terms energy: -141.377332 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -568.508054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.508054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.904337 (E_RNA) where: Base-Base interactions energy: -407.522 where: short stacking energy: -152.026 Base-Backbone interact. energy: -0.004 local terms energy: -161.378224 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -511.639008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.639008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.744244 (E_RNA) where: Base-Base interactions energy: -390.647 where: short stacking energy: -144.402 Base-Backbone interact. energy: 0.536 local terms energy: -122.632957 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -510.982663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.982663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.355281 (E_RNA) where: Base-Base interactions energy: -375.754 where: short stacking energy: -149.757 Base-Backbone interact. energy: -0.484 local terms energy: -140.117205 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: 5.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -470.939782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.939782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.363343 (E_RNA) where: Base-Base interactions energy: -337.054 where: short stacking energy: -125.866 Base-Backbone interact. energy: -1.080 local terms energy: -140.676529 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 7.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -372.851116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.851116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.230376 (E_RNA) where: Base-Base interactions energy: -270.853 where: short stacking energy: -103.196 Base-Backbone interact. energy: -0.824 local terms energy: -107.553889 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -27.767 Dist. restrs. and SS energy: 6.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -610.368519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.368519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.474759 (E_RNA) where: Base-Base interactions energy: -441.685 where: short stacking energy: -168.486 Base-Backbone interact. energy: -0.412 local terms energy: -168.377857 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -604.877615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.877615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.230350 (E_RNA) where: Base-Base interactions energy: -440.246 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.239 local terms energy: -164.745659 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -52.631 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -593.742018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.742018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.296258 (E_RNA) where: Base-Base interactions energy: -434.336 where: short stacking energy: -162.662 Base-Backbone interact. energy: 0.160 local terms energy: -160.120130 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -583.487621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.487621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.972236 (E_RNA) where: Base-Base interactions energy: -421.527 where: short stacking energy: -159.563 Base-Backbone interact. energy: -0.042 local terms energy: -162.403306 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -521.396242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.396242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.721407 (E_RNA) where: Base-Base interactions energy: -379.475 where: short stacking energy: -129.045 Base-Backbone interact. energy: -0.581 local terms energy: -145.665491 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -35.923 Dist. restrs. and SS energy: 4.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -573.549154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.549154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.358581 (E_RNA) where: Base-Base interactions energy: -415.807 where: short stacking energy: -154.814 Base-Backbone interact. energy: -0.156 local terms energy: -158.395599 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -512.681094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.681094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.011580 (E_RNA) where: Base-Base interactions energy: -383.584 where: short stacking energy: -141.651 Base-Backbone interact. energy: -0.859 local terms energy: -129.568691 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -36.287 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -472.308603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.308603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.544783 (E_RNA) where: Base-Base interactions energy: -355.473 where: short stacking energy: -121.092 Base-Backbone interact. energy: 1.760 local terms energy: -121.831724 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -31.814 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -476.228190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.228190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.534310 (E_RNA) where: Base-Base interactions energy: -358.901 where: short stacking energy: -133.496 Base-Backbone interact. energy: -0.793 local terms energy: -120.839935 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -33.069 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -367.652882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.652882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.266356 (E_RNA) where: Base-Base interactions energy: -267.670 where: short stacking energy: -95.210 Base-Backbone interact. energy: 3.332 local terms energy: -114.928057 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -18.794 Dist. restrs. and SS energy: 11.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -603.448478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.448478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.672460 (E_RNA) where: Base-Base interactions energy: -438.450 where: short stacking energy: -167.050 Base-Backbone interact. energy: 0.005 local terms energy: -165.228379 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -596.798988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.798988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.935853 (E_RNA) where: Base-Base interactions energy: -437.333 where: short stacking energy: -171.261 Base-Backbone interact. energy: -0.625 local terms energy: -159.976880 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -589.683003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.683003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.115102 (E_RNA) where: Base-Base interactions energy: -425.622 where: short stacking energy: -169.476 Base-Backbone interact. energy: -0.041 local terms energy: -164.562367 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -53.310 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -571.278321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.278321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.370934 (E_RNA) where: Base-Base interactions energy: -417.272 where: short stacking energy: -158.014 Base-Backbone interact. energy: -0.002 local terms energy: -154.096829 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -575.965703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.965703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.506294 (E_RNA) where: Base-Base interactions energy: -428.695 where: short stacking energy: -159.729 Base-Backbone interact. energy: -0.001 local terms energy: -148.564110 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -517.555777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.555777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.638032 (E_RNA) where: Base-Base interactions energy: -389.126 where: short stacking energy: -138.610 Base-Backbone interact. energy: 1.309 local terms energy: -130.820235 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -494.817435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.817435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.489484 (E_RNA) where: Base-Base interactions energy: -363.091 where: short stacking energy: -132.608 Base-Backbone interact. energy: -0.696 local terms energy: -134.701814 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 3.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -457.435057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.435057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.374409 (E_RNA) where: Base-Base interactions energy: -333.589 where: short stacking energy: -115.612 Base-Backbone interact. energy: 0.254 local terms energy: -129.293162 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -34.212 Dist. restrs. and SS energy: 4.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -448.880444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.880444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.022292 (E_RNA) where: Base-Base interactions energy: -329.337 where: short stacking energy: -117.071 Base-Backbone interact. energy: -0.356 local terms energy: -123.329454 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: 4.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -365.540782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.540782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.462011 (E_RNA) where: Base-Base interactions energy: -282.495 where: short stacking energy: -103.522 Base-Backbone interact. energy: 1.865 local terms energy: -94.831856 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -11.095 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -22.689 Dist. restrs. and SS energy: 9.921 (S_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: 347 Temperature: 0.900000 Total energy: -604.648721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.648721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.965689 (E_RNA) where: Base-Base interactions energy: -436.947 where: short stacking energy: -164.388 Base-Backbone interact. energy: -0.618 local terms energy: -167.401378 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -599.135396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.135396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.394839 (E_RNA) where: Base-Base interactions energy: -435.029 where: short stacking energy: -170.156 Base-Backbone interact. energy: -0.001 local terms energy: -164.364247 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -589.298523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.298523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.033841 (E_RNA) where: Base-Base interactions energy: -424.064 where: short stacking energy: -163.067 Base-Backbone interact. energy: -0.002 local terms energy: -165.967668 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -589.976970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.976970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.105452 (E_RNA) where: Base-Base interactions energy: -432.418 where: short stacking energy: -162.990 Base-Backbone interact. energy: -0.000 local terms energy: -157.687567 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -579.231508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.231508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.534349 (E_RNA) where: Base-Base interactions energy: -434.283 where: short stacking energy: -163.877 Base-Backbone interact. energy: -0.011 local terms energy: -145.240255 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -528.976684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.976684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.040547 (E_RNA) where: Base-Base interactions energy: -387.298 where: short stacking energy: -142.798 Base-Backbone interact. energy: -0.466 local terms energy: -143.276404 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -499.242669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.242669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.846058 (E_RNA) where: Base-Base interactions energy: -365.910 where: short stacking energy: -134.390 Base-Backbone interact. energy: 0.776 local terms energy: -140.712390 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -36.256 Dist. restrs. and SS energy: 6.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -490.375509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.375509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.196939 (E_RNA) where: Base-Base interactions energy: -358.569 where: short stacking energy: -134.384 Base-Backbone interact. energy: -0.399 local terms energy: -133.229280 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -30.984 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -460.273021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.273021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.796241 (E_RNA) where: Base-Base interactions energy: -346.742 where: short stacking energy: -118.553 Base-Backbone interact. energy: -0.159 local terms energy: -116.894524 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -29.921 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -427.664498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.664498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.784339 (E_RNA) where: Base-Base interactions energy: -319.848 where: short stacking energy: -100.144 Base-Backbone interact. energy: -0.060 local terms energy: -109.876543 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -28.057 Dist. restrs. and SS energy: 2.120 (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: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -603.835340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.835340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.281621 (E_RNA) where: Base-Base interactions energy: -443.389 where: short stacking energy: -167.722 Base-Backbone interact. energy: -0.295 local terms energy: -162.316286 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.719 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -595.055837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.055837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.636592 (E_RNA) where: Base-Base interactions energy: -435.285 where: short stacking energy: -165.000 Base-Backbone interact. energy: -0.000 local terms energy: -160.351163 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -588.871463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.871463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.220489 (E_RNA) where: Base-Base interactions energy: -429.631 where: short stacking energy: -161.301 Base-Backbone interact. energy: -0.003 local terms energy: -159.586080 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -580.617135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.617135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.969062 (E_RNA) where: Base-Base interactions energy: -423.038 where: short stacking energy: -166.133 Base-Backbone interact. energy: -0.005 local terms energy: -157.926151 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -537.085281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.085281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.475875 (E_RNA) where: Base-Base interactions energy: -401.259 where: short stacking energy: -146.318 Base-Backbone interact. energy: 0.978 local terms energy: -137.193968 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -40.089 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -558.800756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.800756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.221651 (E_RNA) where: Base-Base interactions energy: -414.043 where: short stacking energy: -161.410 Base-Backbone interact. energy: -0.008 local terms energy: -145.170816 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -498.657201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.657201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.739524 (E_RNA) where: Base-Base interactions energy: -384.611 where: short stacking energy: -145.736 Base-Backbone interact. energy: 0.622 local terms energy: -115.751079 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -502.735648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.735648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.607352 (E_RNA) where: Base-Base interactions energy: -371.532 where: short stacking energy: -133.061 Base-Backbone interact. energy: 0.184 local terms energy: -132.258855 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -441.634053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.634053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.221979 (E_RNA) where: Base-Base interactions energy: -325.271 where: short stacking energy: -117.159 Base-Backbone interact. energy: 2.568 local terms energy: -128.518788 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -34.601 Dist. restrs. and SS energy: 9.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -422.549046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.549046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.601119 (E_RNA) where: Base-Base interactions energy: -323.443 where: short stacking energy: -114.829 Base-Backbone interact. energy: 4.635 local terms energy: -106.793122 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -26.765 Dist. restrs. and SS energy: 3.052 (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: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -606.719338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.719338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.812854 (E_RNA) where: Base-Base interactions energy: -440.987 where: short stacking energy: -165.264 Base-Backbone interact. energy: -0.286 local terms energy: -165.539759 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -608.309330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.309330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.428945 (E_RNA) where: Base-Base interactions energy: -442.813 where: short stacking energy: -168.159 Base-Backbone interact. energy: -0.000 local terms energy: -165.616035 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -597.274321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.274321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.308740 (E_RNA) where: Base-Base interactions energy: -443.673 where: short stacking energy: -168.565 Base-Backbone interact. energy: -0.005 local terms energy: -153.630690 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -584.170479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.170479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.550151 (E_RNA) where: Base-Base interactions energy: -435.107 where: short stacking energy: -164.726 Base-Backbone interact. energy: -0.004 local terms energy: -149.439847 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -532.526144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.526144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.032280 (E_RNA) where: Base-Base interactions energy: -391.967 where: short stacking energy: -141.405 Base-Backbone interact. energy: 0.638 local terms energy: -141.703263 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -41.459 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -561.797617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.797617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.783653 (E_RNA) where: Base-Base interactions energy: -412.436 where: short stacking energy: -158.882 Base-Backbone interact. energy: -0.026 local terms energy: -150.321670 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -501.463835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.463835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.120474 (E_RNA) where: Base-Base interactions energy: -382.136 where: short stacking energy: -131.161 Base-Backbone interact. energy: 0.350 local terms energy: -120.334390 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -33.829 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -509.709339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.709339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.109825 (E_RNA) where: Base-Base interactions energy: -381.083 where: short stacking energy: -143.816 Base-Backbone interact. energy: 2.117 local terms energy: -132.144442 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -451.769896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.769896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.637386 (E_RNA) where: Base-Base interactions energy: -329.906 where: short stacking energy: -117.738 Base-Backbone interact. energy: -0.174 local terms energy: -129.557987 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -31.747 Dist. restrs. and SS energy: 7.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -442.889569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.889569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.875125 (E_RNA) where: Base-Base interactions energy: -336.957 where: short stacking energy: -115.386 Base-Backbone interact. energy: 7.456 local terms energy: -116.373684 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -29.116 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -601.145204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.145204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.317252 (E_RNA) where: Base-Base interactions energy: -440.495 where: short stacking energy: -166.601 Base-Backbone interact. energy: -0.003 local terms energy: -160.819220 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -52.690 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -600.605555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.605555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.908308 (E_RNA) where: Base-Base interactions energy: -439.593 where: short stacking energy: -168.072 Base-Backbone interact. energy: -0.449 local terms energy: -160.865377 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -583.009613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.009613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.218830 (E_RNA) where: Base-Base interactions energy: -435.299 where: short stacking energy: -166.172 Base-Backbone interact. energy: -0.043 local terms energy: -147.876451 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -582.303041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.303041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.955493 (E_RNA) where: Base-Base interactions energy: -424.516 where: short stacking energy: -162.297 Base-Backbone interact. energy: -0.003 local terms energy: -158.437082 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -566.466414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.466414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.593972 (E_RNA) where: Base-Base interactions energy: -415.302 where: short stacking energy: -161.158 Base-Backbone interact. energy: -0.436 local terms energy: -151.856532 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -528.466177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.466177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.902566 (E_RNA) where: Base-Base interactions energy: -404.231 where: short stacking energy: -149.775 Base-Backbone interact. energy: 0.386 local terms energy: -125.058104 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -524.338511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.338511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.608856 (E_RNA) where: Base-Base interactions energy: -398.718 where: short stacking energy: -146.990 Base-Backbone interact. energy: -1.448 local terms energy: -124.442638 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -494.885041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.885041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.145338 (E_RNA) where: Base-Base interactions energy: -366.058 where: short stacking energy: -135.364 Base-Backbone interact. energy: -0.151 local terms energy: -130.935984 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -475.401599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.401599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.361869 (E_RNA) where: Base-Base interactions energy: -357.019 where: short stacking energy: -128.456 Base-Backbone interact. energy: 0.719 local terms energy: -122.061724 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -25.859 Dist. restrs. and SS energy: 2.960 (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: 350 Temperature: 1.350000 Total energy: -428.580279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.580279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.070253 (E_RNA) where: Base-Base interactions energy: -337.902 where: short stacking energy: -126.152 Base-Backbone interact. energy: 2.665 local terms energy: -96.833618 where: bonds (distance) C4'-P energy: -12.775 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -32.900 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -603.639345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.639345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.843656 (E_RNA) where: Base-Base interactions energy: -445.109 where: short stacking energy: -171.972 Base-Backbone interact. energy: -0.000 local terms energy: -158.845138 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -593.583905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.583905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.700566 (E_RNA) where: Base-Base interactions energy: -435.466 where: short stacking energy: -166.854 Base-Backbone interact. energy: -0.157 local terms energy: -158.077412 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -596.518865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.518865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.150804 (E_RNA) where: Base-Base interactions energy: -434.407 where: short stacking energy: -167.934 Base-Backbone interact. energy: -0.125 local terms energy: -162.619703 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -581.920028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.920028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.441090 (E_RNA) where: Base-Base interactions energy: -424.797 where: short stacking energy: -156.652 Base-Backbone interact. energy: -0.158 local terms energy: -157.485556 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -586.677525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.677525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.415005 (E_RNA) where: Base-Base interactions energy: -431.562 where: short stacking energy: -164.293 Base-Backbone interact. energy: -0.004 local terms energy: -155.849386 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -51.999 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -515.182046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.182046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.863225 (E_RNA) where: Base-Base interactions energy: -380.332 where: short stacking energy: -136.957 Base-Backbone interact. energy: 1.883 local terms energy: -137.413619 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -524.806742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.806742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.155219 (E_RNA) where: Base-Base interactions energy: -377.727 where: short stacking energy: -135.407 Base-Backbone interact. energy: -0.287 local terms energy: -148.141259 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -39.906 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -460.886624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.886624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.809697 (E_RNA) where: Base-Base interactions energy: -339.061 where: short stacking energy: -129.174 Base-Backbone interact. energy: 5.825 local terms energy: -130.574344 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -31.450 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -493.743697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.743697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.011426 (E_RNA) where: Base-Base interactions energy: -358.315 where: short stacking energy: -131.132 Base-Backbone interact. energy: -0.956 local terms energy: -138.740901 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 4.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -430.965167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.965167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.254682 (E_RNA) where: Base-Base interactions energy: -327.982 where: short stacking energy: -110.212 Base-Backbone interact. energy: 1.225 local terms energy: -109.497668 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -29.155 Dist. restrs. and SS energy: 5.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -605.938252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.938252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.099378 (E_RNA) where: Base-Base interactions energy: -440.540 where: short stacking energy: -165.836 Base-Backbone interact. energy: -0.004 local terms energy: -166.297904 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -602.594365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.594365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.852426 (E_RNA) where: Base-Base interactions energy: -435.143 where: short stacking energy: -166.820 Base-Backbone interact. energy: -0.000 local terms energy: -167.709169 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -594.703074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.703074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.997211 (E_RNA) where: Base-Base interactions energy: -436.780 where: short stacking energy: -168.726 Base-Backbone interact. energy: -0.158 local terms energy: -158.153942 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -579.514280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.514280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.001165 (E_RNA) where: Base-Base interactions energy: -434.237 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.043 local terms energy: -145.721312 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -578.347340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.347340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.543409 (E_RNA) where: Base-Base interactions energy: -430.661 where: short stacking energy: -166.697 Base-Backbone interact. energy: -0.001 local terms energy: -147.881238 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -539.239035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.239035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.407565 (E_RNA) where: Base-Base interactions energy: -402.441 where: short stacking energy: -151.174 Base-Backbone interact. energy: -1.180 local terms energy: -135.786171 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -508.643059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.643059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.626760 (E_RNA) where: Base-Base interactions energy: -381.634 where: short stacking energy: -133.892 Base-Backbone interact. energy: -0.355 local terms energy: -128.637411 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -40.364 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -473.129548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.129548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.458091 (E_RNA) where: Base-Base interactions energy: -365.511 where: short stacking energy: -136.662 Base-Backbone interact. energy: -0.671 local terms energy: -108.276299 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -7.647 tors. eta vs tors. theta energy: -29.194 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -475.569835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.569835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.670992 (E_RNA) where: Base-Base interactions energy: -353.757 where: short stacking energy: -124.145 Base-Backbone interact. energy: -0.510 local terms energy: -123.404330 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -35.677 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -448.818358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.818358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.106832 (E_RNA) where: Base-Base interactions energy: -326.299 where: short stacking energy: -115.835 Base-Backbone interact. energy: -0.211 local terms energy: -128.596650 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -31.442 Dist. restrs. and SS energy: 6.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -597.264630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.264630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.371305 (E_RNA) where: Base-Base interactions energy: -433.797 where: short stacking energy: -164.087 Base-Backbone interact. energy: -0.001 local terms energy: -163.573843 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -596.774286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.774286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.075665 (E_RNA) where: Base-Base interactions energy: -437.711 where: short stacking energy: -168.696 Base-Backbone interact. energy: -0.074 local terms energy: -159.290948 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -584.197235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.197235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.822665 (E_RNA) where: Base-Base interactions energy: -422.654 where: short stacking energy: -160.736 Base-Backbone interact. energy: -0.007 local terms energy: -162.161849 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -576.821764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.821764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.435506 (E_RNA) where: Base-Base interactions energy: -434.590 where: short stacking energy: -169.731 Base-Backbone interact. energy: -0.161 local terms energy: -142.684174 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -574.574559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.574559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.135651 (E_RNA) where: Base-Base interactions energy: -421.721 where: short stacking energy: -159.023 Base-Backbone interact. energy: -0.001 local terms energy: -153.414229 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -529.275415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.275415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.359993 (E_RNA) where: Base-Base interactions energy: -392.620 where: short stacking energy: -148.623 Base-Backbone interact. energy: -1.062 local terms energy: -136.678055 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -504.450581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.450581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.508840 (E_RNA) where: Base-Base interactions energy: -371.302 where: short stacking energy: -142.139 Base-Backbone interact. energy: -0.160 local terms energy: -135.046880 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -40.194 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -489.494887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.494887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.200054 (E_RNA) where: Base-Base interactions energy: -362.236 where: short stacking energy: -133.175 Base-Backbone interact. energy: -0.559 local terms energy: -132.404475 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 5.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -473.224450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.224450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.607849 (E_RNA) where: Base-Base interactions energy: -350.653 where: short stacking energy: -129.729 Base-Backbone interact. energy: 1.052 local terms energy: -126.006605 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -31.578 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -439.751951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.751951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.077830 (E_RNA) where: Base-Base interactions energy: -337.484 where: short stacking energy: -110.776 Base-Backbone interact. energy: 0.283 local terms energy: -106.876652 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -26.518 Dist. restrs. and SS energy: 4.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -607.128475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.128475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.308749 (E_RNA) where: Base-Base interactions energy: -445.885 where: short stacking energy: -167.532 Base-Backbone interact. energy: -0.002 local terms energy: -161.422023 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -596.303655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.303655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.650788 (E_RNA) where: Base-Base interactions energy: -437.256 where: short stacking energy: -163.710 Base-Backbone interact. energy: -0.292 local terms energy: -159.115162 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -584.162002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.162002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.455159 (E_RNA) where: Base-Base interactions energy: -435.052 where: short stacking energy: -165.292 Base-Backbone interact. energy: -0.002 local terms energy: -149.401661 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -575.055426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.055426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.275730 (E_RNA) where: Base-Base interactions energy: -414.134 where: short stacking energy: -156.785 Base-Backbone interact. energy: -0.008 local terms energy: -161.133519 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -588.414967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.414967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.778078 (E_RNA) where: Base-Base interactions energy: -423.897 where: short stacking energy: -164.832 Base-Backbone interact. energy: -0.002 local terms energy: -164.878933 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -531.549181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.549181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.392188 (E_RNA) where: Base-Base interactions energy: -391.961 where: short stacking energy: -144.367 Base-Backbone interact. energy: -0.361 local terms energy: -140.069586 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -42.144 Dist. restrs. and SS energy: 0.843 (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: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -516.104430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.104430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.098925 (E_RNA) where: Base-Base interactions energy: -383.088 where: short stacking energy: -136.021 Base-Backbone interact. energy: -0.138 local terms energy: -136.872900 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 3.994 (S_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: 354 Temperature: 1.250000 Total energy: -516.967140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.967140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.722191 (E_RNA) where: Base-Base interactions energy: -388.071 where: short stacking energy: -142.613 Base-Backbone interact. energy: 0.174 local terms energy: -131.825580 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -438.754926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.754926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.628803 (E_RNA) where: Base-Base interactions energy: -330.864 where: short stacking energy: -115.957 Base-Backbone interact. energy: 1.929 local terms energy: -115.693521 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -28.578 Dist. restrs. and SS energy: 5.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -463.674982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.674982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.145040 (E_RNA) where: Base-Base interactions energy: -351.811 where: short stacking energy: -121.767 Base-Backbone interact. energy: 0.058 local terms energy: -113.392013 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -29.868 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -596.593133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.593133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.027250 (E_RNA) where: Base-Base interactions energy: -435.856 where: short stacking energy: -165.888 Base-Backbone interact. energy: -0.289 local terms energy: -161.531919 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -592.478938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.478938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.846601 (E_RNA) where: Base-Base interactions energy: -432.517 where: short stacking energy: -163.758 Base-Backbone interact. energy: -0.238 local terms energy: -160.246706 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -588.281478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.281478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.425655 (E_RNA) where: Base-Base interactions energy: -434.832 where: short stacking energy: -166.745 Base-Backbone interact. energy: -0.003 local terms energy: -153.590596 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -51.935 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -587.617576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.617576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.662472 (E_RNA) where: Base-Base interactions energy: -429.082 where: short stacking energy: -162.757 Base-Backbone interact. energy: 0.232 local terms energy: -158.812876 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -585.362624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.362624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.669790 (E_RNA) where: Base-Base interactions energy: -434.627 where: short stacking energy: -163.546 Base-Backbone interact. energy: -0.004 local terms energy: -151.038526 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -518.087451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.087451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.012669 (E_RNA) where: Base-Base interactions energy: -388.749 where: short stacking energy: -139.049 Base-Backbone interact. energy: 0.977 local terms energy: -131.240652 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -36.048 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -519.678285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.678285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.332133 (E_RNA) where: Base-Base interactions energy: -388.826 where: short stacking energy: -144.453 Base-Backbone interact. energy: -0.539 local terms energy: -130.967589 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -508.681022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.681022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.508655 (E_RNA) where: Base-Base interactions energy: -379.630 where: short stacking energy: -145.857 Base-Backbone interact. energy: -0.730 local terms energy: -135.148635 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: 6.828 (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: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -431.360380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.360380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.279979 (E_RNA) where: Base-Base interactions energy: -314.564 where: short stacking energy: -113.177 Base-Backbone interact. energy: -0.366 local terms energy: -120.349673 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -27.016 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -430.843585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.843585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.320240 (E_RNA) where: Base-Base interactions energy: -333.000 where: short stacking energy: -120.010 Base-Backbone interact. energy: 0.733 local terms energy: -105.053248 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -28.610 Dist. restrs. and SS energy: 6.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -599.936050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.936050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.147878 (E_RNA) where: Base-Base interactions energy: -440.841 where: short stacking energy: -166.469 Base-Backbone interact. energy: -0.002 local terms energy: -159.509785 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -595.544889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.544889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.750192 (E_RNA) where: Base-Base interactions energy: -438.911 where: short stacking energy: -166.401 Base-Backbone interact. energy: -0.051 local terms energy: -156.788201 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -584.456508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.456508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.929924 (E_RNA) where: Base-Base interactions energy: -436.964 where: short stacking energy: -164.344 Base-Backbone interact. energy: -0.004 local terms energy: -147.961707 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -584.691080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.691080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.128490 (E_RNA) where: Base-Base interactions energy: -424.563 where: short stacking energy: -159.910 Base-Backbone interact. energy: -0.001 local terms energy: -160.564998 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -571.539088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.539088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.883598 (E_RNA) where: Base-Base interactions energy: -418.747 where: short stacking energy: -154.935 Base-Backbone interact. energy: -0.002 local terms energy: -153.398502 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -520.333756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.333756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.497851 (E_RNA) where: Base-Base interactions energy: -384.663 where: short stacking energy: -133.250 Base-Backbone interact. energy: 0.126 local terms energy: -136.960843 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -40.613 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -511.319306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.319306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.362341 (E_RNA) where: Base-Base interactions energy: -365.124 where: short stacking energy: -136.294 Base-Backbone interact. energy: 0.142 local terms energy: -150.380559 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -41.834 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -512.642322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.642322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.267035 (E_RNA) where: Base-Base interactions energy: -394.336 where: short stacking energy: -140.375 Base-Backbone interact. energy: -0.427 local terms energy: -118.504802 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -39.596 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -418.977992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.977992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.006932 (E_RNA) where: Base-Base interactions energy: -324.080 where: short stacking energy: -112.781 Base-Backbone interact. energy: 5.727 local terms energy: -107.653804 where: bonds (distance) C4'-P energy: -6.445 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -23.736 Dist. restrs. and SS energy: 7.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -421.424166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.424166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.721451 (E_RNA) where: Base-Base interactions energy: -312.064 where: short stacking energy: -105.582 Base-Backbone interact. energy: 0.724 local terms energy: -114.382032 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -31.109 Dist. restrs. and SS energy: 4.297 (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: 357 Temperature: 0.900000 Total energy: -597.499489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.499489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.760410 (E_RNA) where: Base-Base interactions energy: -430.139 where: short stacking energy: -156.090 Base-Backbone interact. energy: -0.028 local terms energy: -167.593107 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -602.555768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.555768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.851276 (E_RNA) where: Base-Base interactions energy: -440.003 where: short stacking energy: -170.852 Base-Backbone interact. energy: -0.001 local terms energy: -162.846908 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -584.102600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.102600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.602656 (E_RNA) where: Base-Base interactions energy: -437.236 where: short stacking energy: -164.674 Base-Backbone interact. energy: -0.079 local terms energy: -147.287532 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -597.628268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.628268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.113508 (E_RNA) where: Base-Base interactions energy: -430.407 where: short stacking energy: -165.173 Base-Backbone interact. energy: -0.000 local terms energy: -167.706142 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -571.855359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.855359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.382730 (E_RNA) where: Base-Base interactions energy: -416.014 where: short stacking energy: -158.555 Base-Backbone interact. energy: -0.022 local terms energy: -158.500465 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.154 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -512.052797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.052797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.252800 (E_RNA) where: Base-Base interactions energy: -367.356 where: short stacking energy: -129.652 Base-Backbone interact. energy: -1.072 local terms energy: -144.824953 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -512.933269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.933269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.234873 (E_RNA) where: Base-Base interactions energy: -381.004 where: short stacking energy: -135.907 Base-Backbone interact. energy: -0.780 local terms energy: -133.450860 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -41.502 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -433.668736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.668736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.623980 (E_RNA) where: Base-Base interactions energy: -322.450 where: short stacking energy: -116.388 Base-Backbone interact. energy: 2.012 local terms energy: -118.185667 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -33.440 Dist. restrs. and SS energy: 4.955 (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: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -492.943480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.943480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.182412 (E_RNA) where: Base-Base interactions energy: -370.377 where: short stacking energy: -133.611 Base-Backbone interact. energy: 0.191 local terms energy: -126.996076 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: 4.239 (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: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -426.871100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.871100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.142015 (E_RNA) where: Base-Base interactions energy: -327.628 where: short stacking energy: -114.826 Base-Backbone interact. energy: 4.139 local terms energy: -108.653830 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -27.814 Dist. restrs. and SS energy: 5.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -603.209519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.209519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.402002 (E_RNA) where: Base-Base interactions energy: -442.798 where: short stacking energy: -167.327 Base-Backbone interact. energy: -0.174 local terms energy: -160.429842 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -607.979741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.979741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.099860 (E_RNA) where: Base-Base interactions energy: -442.059 where: short stacking energy: -171.140 Base-Backbone interact. energy: -0.001 local terms energy: -166.398967 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -590.385250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.385250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.823139 (E_RNA) where: Base-Base interactions energy: -434.670 where: short stacking energy: -168.176 Base-Backbone interact. energy: -0.015 local terms energy: -156.137642 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -578.693909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.693909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.105815 (E_RNA) where: Base-Base interactions energy: -427.056 where: short stacking energy: -165.397 Base-Backbone interact. energy: -0.007 local terms energy: -152.193265 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -569.262346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.262346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.495352 (E_RNA) where: Base-Base interactions energy: -419.070 where: short stacking energy: -158.390 Base-Backbone interact. energy: -0.015 local terms energy: -150.410638 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -516.924494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.924494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.150920 (E_RNA) where: Base-Base interactions energy: -380.889 where: short stacking energy: -143.253 Base-Backbone interact. energy: 0.709 local terms energy: -139.971129 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -41.872 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -512.757133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.757133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.224483 (E_RNA) where: Base-Base interactions energy: -399.737 where: short stacking energy: -146.964 Base-Backbone interact. energy: 9.566 local terms energy: -123.053335 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -449.947276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.947276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.120200 (E_RNA) where: Base-Base interactions energy: -333.071 where: short stacking energy: -126.318 Base-Backbone interact. energy: -0.627 local terms energy: -122.422698 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -32.355 Dist. restrs. and SS energy: 6.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -478.681798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.681798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.745417 (E_RNA) where: Base-Base interactions energy: -350.074 where: short stacking energy: -135.114 Base-Backbone interact. energy: -1.540 local terms energy: -132.130923 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 5.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -387.739768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.739768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.489508 (E_RNA) where: Base-Base interactions energy: -293.801 where: short stacking energy: -116.939 Base-Backbone interact. energy: -1.110 local terms energy: -102.578715 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -14.485 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -27.246 Dist. restrs. and SS energy: 9.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -596.305111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.305111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.770065 (E_RNA) where: Base-Base interactions energy: -438.299 where: short stacking energy: -164.114 Base-Backbone interact. energy: -0.240 local terms energy: -158.231576 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -597.062476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.062476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.442393 (E_RNA) where: Base-Base interactions energy: -438.566 where: short stacking energy: -167.127 Base-Backbone interact. energy: -0.240 local terms energy: -158.892231 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -595.666629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.666629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.810414 (E_RNA) where: Base-Base interactions energy: -432.554 where: short stacking energy: -164.865 Base-Backbone interact. energy: -0.002 local terms energy: -163.886572 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -582.652182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.652182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.091826 (E_RNA) where: Base-Base interactions energy: -433.887 where: short stacking energy: -164.506 Base-Backbone interact. energy: -0.005 local terms energy: -150.039335 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -570.414423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.414423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.660224 (E_RNA) where: Base-Base interactions energy: -414.439 where: short stacking energy: -154.395 Base-Backbone interact. energy: -0.570 local terms energy: -155.650822 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -531.188974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.188974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.824279 (E_RNA) where: Base-Base interactions energy: -396.819 where: short stacking energy: -148.832 Base-Backbone interact. energy: -0.474 local terms energy: -134.531376 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -511.433425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.433425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.755695 (E_RNA) where: Base-Base interactions energy: -368.258 where: short stacking energy: -135.910 Base-Backbone interact. energy: -1.014 local terms energy: -144.483648 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -508.502626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.502626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.372685 (E_RNA) where: Base-Base interactions energy: -372.384 where: short stacking energy: -137.573 Base-Backbone interact. energy: -1.630 local terms energy: -136.359353 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -40.033 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -473.713288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.713288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.381810 (E_RNA) where: Base-Base interactions energy: -354.141 where: short stacking energy: -131.658 Base-Backbone interact. energy: -0.174 local terms energy: -123.067167 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -32.932 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -397.974048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.974048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.839906 (E_RNA) where: Base-Base interactions energy: -290.230 where: short stacking energy: -101.160 Base-Backbone interact. energy: -0.619 local terms energy: -110.991384 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -24.406 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -599.420158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.420158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.537352 (E_RNA) where: Base-Base interactions energy: -435.584 where: short stacking energy: -167.762 Base-Backbone interact. energy: -0.024 local terms energy: -163.929575 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -601.023441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.023441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.479661 (E_RNA) where: Base-Base interactions energy: -428.632 where: short stacking energy: -167.315 Base-Backbone interact. energy: -0.158 local terms energy: -172.689562 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -587.017858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.017858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.126987 (E_RNA) where: Base-Base interactions energy: -427.692 where: short stacking energy: -161.853 Base-Backbone interact. energy: -0.001 local terms energy: -159.518153 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -583.796617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.796617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.924865 (E_RNA) where: Base-Base interactions energy: -438.477 where: short stacking energy: -167.792 Base-Backbone interact. energy: -0.002 local terms energy: -145.445519 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -536.231134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.231134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.375655 (E_RNA) where: Base-Base interactions energy: -392.605 where: short stacking energy: -142.701 Base-Backbone interact. energy: -1.198 local terms energy: -143.572894 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -37.266 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -555.316365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.316365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.878348 (E_RNA) where: Base-Base interactions energy: -414.970 where: short stacking energy: -159.582 Base-Backbone interact. energy: -0.010 local terms energy: -140.898592 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -531.954671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.954671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.426382 (E_RNA) where: Base-Base interactions energy: -399.005 where: short stacking energy: -147.924 Base-Backbone interact. energy: -1.876 local terms energy: -131.545121 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -501.562331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.562331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.393871 (E_RNA) where: Base-Base interactions energy: -369.596 where: short stacking energy: -127.503 Base-Backbone interact. energy: -0.445 local terms energy: -134.353183 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -422.390544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.390544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.908552 (E_RNA) where: Base-Base interactions energy: -306.959 where: short stacking energy: -109.619 Base-Backbone interact. energy: 1.032 local terms energy: -123.980961 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -29.162 Dist. restrs. and SS energy: 7.518 (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: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -471.549361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.549361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.280946 (E_RNA) where: Base-Base interactions energy: -357.812 where: short stacking energy: -134.021 Base-Backbone interact. energy: 0.200 local terms energy: -120.668434 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 6.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -599.038652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.038652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.405794 (E_RNA) where: Base-Base interactions energy: -442.419 where: short stacking energy: -164.826 Base-Backbone interact. energy: -0.027 local terms energy: -156.960473 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -598.146612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.146612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.213976 (E_RNA) where: Base-Base interactions energy: -438.904 where: short stacking energy: -162.821 Base-Backbone interact. energy: -0.001 local terms energy: -159.308982 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -596.352050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.352050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.494099 (E_RNA) where: Base-Base interactions energy: -432.027 where: short stacking energy: -160.455 Base-Backbone interact. energy: -0.002 local terms energy: -164.557058 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -544.105372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.105372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.183838 (E_RNA) where: Base-Base interactions energy: -404.379 where: short stacking energy: -147.071 Base-Backbone interact. energy: 1.324 local terms energy: -142.128728 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -581.779617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.779617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.141680 (E_RNA) where: Base-Base interactions energy: -426.467 where: short stacking energy: -156.239 Base-Backbone interact. energy: -0.002 local terms energy: -155.673055 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -562.637939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.637939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.629208 (E_RNA) where: Base-Base interactions energy: -423.804 where: short stacking energy: -168.516 Base-Backbone interact. energy: -0.020 local terms energy: -139.805273 where: bonds (distance) C4'-P energy: -11.505 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -530.308575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.308575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.346101 (E_RNA) where: Base-Base interactions energy: -395.925 where: short stacking energy: -148.741 Base-Backbone interact. energy: -0.008 local terms energy: -135.412927 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -41.314 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -493.728084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.728084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.873641 (E_RNA) where: Base-Base interactions energy: -368.214 where: short stacking energy: -138.825 Base-Backbone interact. energy: -0.087 local terms energy: -127.573064 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -433.347299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.347299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.043299 (E_RNA) where: Base-Base interactions energy: -321.328 where: short stacking energy: -110.705 Base-Backbone interact. energy: -0.167 local terms energy: -115.547508 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -26.636 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -476.233264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.233264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.733915 (E_RNA) where: Base-Base interactions energy: -349.963 where: short stacking energy: -127.845 Base-Backbone interact. energy: 2.046 local terms energy: -131.816558 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -40.265 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -599.770796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.770796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.009850 (E_RNA) where: Base-Base interactions energy: -441.266 where: short stacking energy: -166.890 Base-Backbone interact. energy: -0.000 local terms energy: -158.743468 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -593.420178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.420178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.842170 (E_RNA) where: Base-Base interactions energy: -430.763 where: short stacking energy: -160.486 Base-Backbone interact. energy: -0.000 local terms energy: -163.079377 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -590.752550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.752550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.069149 (E_RNA) where: Base-Base interactions energy: -427.003 where: short stacking energy: -160.236 Base-Backbone interact. energy: -0.428 local terms energy: -163.638147 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -531.557100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.557100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.329057 (E_RNA) where: Base-Base interactions energy: -401.468 where: short stacking energy: -140.963 Base-Backbone interact. energy: 0.032 local terms energy: -130.893075 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -578.468620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.468620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.756306 (E_RNA) where: Base-Base interactions energy: -419.392 where: short stacking energy: -164.620 Base-Backbone interact. energy: -0.002 local terms energy: -159.362046 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -569.234037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.234037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.093793 (E_RNA) where: Base-Base interactions energy: -424.402 where: short stacking energy: -163.836 Base-Backbone interact. energy: -0.249 local terms energy: -145.442299 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -498.612046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.612046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.241329 (E_RNA) where: Base-Base interactions energy: -370.630 where: short stacking energy: -133.430 Base-Backbone interact. energy: 0.860 local terms energy: -129.471518 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -35.313 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -511.531504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.531504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.824394 (E_RNA) where: Base-Base interactions energy: -377.360 where: short stacking energy: -141.643 Base-Backbone interact. energy: -0.319 local terms energy: -135.146021 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -40.918 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -487.921765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.921765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.663776 (E_RNA) where: Base-Base interactions energy: -376.510 where: short stacking energy: -129.938 Base-Backbone interact. energy: 1.625 local terms energy: -114.778575 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -33.652 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -420.539369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.539369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.901971 (E_RNA) where: Base-Base interactions energy: -313.077 where: short stacking energy: -115.014 Base-Backbone interact. energy: -0.488 local terms energy: -112.336725 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -26.985 Dist. restrs. and SS energy: 5.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -600.711331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.711331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.119532 (E_RNA) where: Base-Base interactions energy: -443.022 where: short stacking energy: -169.957 Base-Backbone interact. energy: -0.126 local terms energy: -157.971094 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -589.056552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.056552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.574571 (E_RNA) where: Base-Base interactions energy: -430.014 where: short stacking energy: -166.370 Base-Backbone interact. energy: -0.000 local terms energy: -159.560291 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -588.035750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.035750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.144083 (E_RNA) where: Base-Base interactions energy: -425.936 where: short stacking energy: -164.081 Base-Backbone interact. energy: -0.003 local terms energy: -162.205439 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -585.682555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.682555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.046650 (E_RNA) where: Base-Base interactions energy: -422.687 where: short stacking energy: -162.414 Base-Backbone interact. energy: -0.001 local terms energy: -163.357734 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -527.923286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.923286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.421174 (E_RNA) where: Base-Base interactions energy: -390.152 where: short stacking energy: -148.163 Base-Backbone interact. energy: 0.583 local terms energy: -139.852370 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -523.557441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.557441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.434127 (E_RNA) where: Base-Base interactions energy: -385.838 where: short stacking energy: -147.455 Base-Backbone interact. energy: -0.489 local terms energy: -139.107499 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -552.802787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.802787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.005501 (E_RNA) where: Base-Base interactions energy: -411.535 where: short stacking energy: -152.165 Base-Backbone interact. energy: -0.031 local terms energy: -141.471359 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -517.127658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.127658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.081295 (E_RNA) where: Base-Base interactions energy: -366.718 where: short stacking energy: -134.386 Base-Backbone interact. energy: -0.112 local terms energy: -151.250998 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -36.959 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -511.886376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.886376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.764175 (E_RNA) where: Base-Base interactions energy: -387.930 where: short stacking energy: -144.310 Base-Backbone interact. energy: -1.222 local terms energy: -123.611536 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -438.673373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.673373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.914493 (E_RNA) where: Base-Base interactions energy: -334.877 where: short stacking energy: -114.263 Base-Backbone interact. energy: 4.073 local terms energy: -113.110506 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -26.538 Dist. restrs. and SS energy: 5.241 (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: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -597.361541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.361541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.474809 (E_RNA) where: Base-Base interactions energy: -433.089 where: short stacking energy: -170.646 Base-Backbone interact. energy: -0.001 local terms energy: -164.385156 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -593.583253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.583253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.994360 (E_RNA) where: Base-Base interactions energy: -436.643 where: short stacking energy: -171.096 Base-Backbone interact. energy: -0.005 local terms energy: -157.346825 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -595.119720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.119720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.630126 (E_RNA) where: Base-Base interactions energy: -435.590 where: short stacking energy: -169.017 Base-Backbone interact. energy: -0.001 local terms energy: -160.039783 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -580.014059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.014059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.132901 (E_RNA) where: Base-Base interactions energy: -424.859 where: short stacking energy: -163.493 Base-Backbone interact. energy: -0.001 local terms energy: -155.273039 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -536.603803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.603803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.686545 (E_RNA) where: Base-Base interactions energy: -388.491 where: short stacking energy: -145.899 Base-Backbone interact. energy: -0.304 local terms energy: -149.892032 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -41.989 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -522.912413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.912413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.277077 (E_RNA) where: Base-Base interactions energy: -389.892 where: short stacking energy: -148.159 Base-Backbone interact. energy: -1.968 local terms energy: -131.416978 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -38.578 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -558.816344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.816344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.229128 (E_RNA) where: Base-Base interactions energy: -405.882 where: short stacking energy: -156.269 Base-Backbone interact. energy: -0.004 local terms energy: -153.343150 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -499.871931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.871931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.441681 (E_RNA) where: Base-Base interactions energy: -371.310 where: short stacking energy: -139.561 Base-Backbone interact. energy: 4.998 local terms energy: -134.129940 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -37.947 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -503.473915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.473915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.081879 (E_RNA) where: Base-Base interactions energy: -380.607 where: short stacking energy: -142.988 Base-Backbone interact. energy: 1.367 local terms energy: -124.841881 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -412.365718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.365718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.772920 (E_RNA) where: Base-Base interactions energy: -301.266 where: short stacking energy: -106.692 Base-Backbone interact. energy: 0.351 local terms energy: -117.858043 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -28.913 Dist. restrs. and SS energy: 6.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -598.937400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.937400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.082696 (E_RNA) where: Base-Base interactions energy: -441.161 where: short stacking energy: -164.311 Base-Backbone interact. energy: -0.002 local terms energy: -158.868395 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -593.990849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.990849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.260095 (E_RNA) where: Base-Base interactions energy: -427.568 where: short stacking energy: -158.646 Base-Backbone interact. energy: -0.124 local terms energy: -166.567802 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -593.060185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.060185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.735017 (E_RNA) where: Base-Base interactions energy: -430.382 where: short stacking energy: -163.439 Base-Backbone interact. energy: -0.001 local terms energy: -163.847748 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -584.794807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.794807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.971437 (E_RNA) where: Base-Base interactions energy: -436.481 where: short stacking energy: -169.325 Base-Backbone interact. energy: -0.002 local terms energy: -148.488777 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -523.746004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.746004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.044895 (E_RNA) where: Base-Base interactions energy: -396.562 where: short stacking energy: -146.009 Base-Backbone interact. energy: -0.259 local terms energy: -127.224035 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -38.586 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -563.325989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.325989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.659519 (E_RNA) where: Base-Base interactions energy: -430.641 where: short stacking energy: -160.828 Base-Backbone interact. energy: -0.000 local terms energy: -133.018379 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -505.387753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.387753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.806190 (E_RNA) where: Base-Base interactions energy: -377.780 where: short stacking energy: -140.022 Base-Backbone interact. energy: -0.692 local terms energy: -128.334516 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -39.816 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -500.653728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.653728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.869355 (E_RNA) where: Base-Base interactions energy: -359.735 where: short stacking energy: -133.050 Base-Backbone interact. energy: -1.391 local terms energy: -142.743674 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -494.974215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.974215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.360598 (E_RNA) where: Base-Base interactions energy: -366.873 where: short stacking energy: -131.597 Base-Backbone interact. energy: 1.004 local terms energy: -130.491504 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -380.338135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.338135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.255874 (E_RNA) where: Base-Base interactions energy: -280.225 where: short stacking energy: -91.849 Base-Backbone interact. energy: 2.510 local terms energy: -108.540472 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -23.572 Dist. restrs. and SS energy: 5.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -602.594389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.594389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.715626 (E_RNA) where: Base-Base interactions energy: -435.536 where: short stacking energy: -164.262 Base-Backbone interact. energy: -0.006 local terms energy: -167.173332 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -595.926170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.926170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.287474 (E_RNA) where: Base-Base interactions energy: -424.452 where: short stacking energy: -160.533 Base-Backbone interact. energy: -0.001 local terms energy: -171.834473 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -596.378458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.378458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.765940 (E_RNA) where: Base-Base interactions energy: -433.349 where: short stacking energy: -168.511 Base-Backbone interact. energy: -0.002 local terms energy: -163.415106 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -585.742313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.742313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.273133 (E_RNA) where: Base-Base interactions energy: -420.595 where: short stacking energy: -159.362 Base-Backbone interact. energy: -0.235 local terms energy: -165.442827 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -560.537286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.537286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.833255 (E_RNA) where: Base-Base interactions energy: -421.943 where: short stacking energy: -157.962 Base-Backbone interact. energy: -0.065 local terms energy: -138.937865 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -511.766968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.766968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.787919 (E_RNA) where: Base-Base interactions energy: -374.715 where: short stacking energy: -144.425 Base-Backbone interact. energy: -0.797 local terms energy: -137.276040 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -39.437 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -519.245313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.245313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.959788 (E_RNA) where: Base-Base interactions energy: -378.320 where: short stacking energy: -136.711 Base-Backbone interact. energy: -0.347 local terms energy: -143.292477 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 2.714 (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: 366 Temperature: 1.250000 Total energy: -516.402817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.402817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.272954 (E_RNA) where: Base-Base interactions energy: -380.919 where: short stacking energy: -130.483 Base-Backbone interact. energy: 0.100 local terms energy: -137.454377 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -40.773 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -405.462992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.462992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.813549 (E_RNA) where: Base-Base interactions energy: -306.485 where: short stacking energy: -108.831 Base-Backbone interact. energy: 4.685 local terms energy: -112.013231 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -23.561 Dist. restrs. and SS energy: 8.351 (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: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -485.753364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.753364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.493824 (E_RNA) where: Base-Base interactions energy: -363.686 where: short stacking energy: -137.056 Base-Backbone interact. energy: 0.031 local terms energy: -123.839042 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -610.457014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.457014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.658536 (E_RNA) where: Base-Base interactions energy: -444.337 where: short stacking energy: -173.900 Base-Backbone interact. energy: -0.001 local terms energy: -166.319778 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -599.018701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.018701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.135086 (E_RNA) where: Base-Base interactions energy: -434.481 where: short stacking energy: -168.001 Base-Backbone interact. energy: -0.000 local terms energy: -164.653941 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -592.256705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.256705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.432855 (E_RNA) where: Base-Base interactions energy: -433.335 where: short stacking energy: -163.111 Base-Backbone interact. energy: -0.166 local terms energy: -158.931131 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -573.668716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.668716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.265269 (E_RNA) where: Base-Base interactions energy: -423.250 where: short stacking energy: -163.608 Base-Backbone interact. energy: -0.002 local terms energy: -151.013694 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -573.968777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.968777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.410605 (E_RNA) where: Base-Base interactions energy: -419.907 where: short stacking energy: -163.023 Base-Backbone interact. energy: -0.002 local terms energy: -154.501543 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -513.040169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.040169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.655710 (E_RNA) where: Base-Base interactions energy: -391.660 where: short stacking energy: -145.670 Base-Backbone interact. energy: 0.343 local terms energy: -125.338254 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -507.784062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.784062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.639515 (E_RNA) where: Base-Base interactions energy: -380.672 where: short stacking energy: -142.258 Base-Backbone interact. energy: 0.550 local terms energy: -128.517866 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -493.067187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.067187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.066914 (E_RNA) where: Base-Base interactions energy: -364.732 where: short stacking energy: -136.185 Base-Backbone interact. energy: -0.308 local terms energy: -129.026973 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -415.978254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.978254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.498028 (E_RNA) where: Base-Base interactions energy: -317.161 where: short stacking energy: -105.338 Base-Backbone interact. energy: -0.594 local terms energy: -106.968700 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -22.905 Dist. restrs. and SS energy: 8.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -503.199664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.199664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.794574 (E_RNA) where: Base-Base interactions energy: -381.284 where: short stacking energy: -143.996 Base-Backbone interact. energy: 3.186 local terms energy: -125.697049 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -10.993 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -601.275217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.275217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.565737 (E_RNA) where: Base-Base interactions energy: -439.410 where: short stacking energy: -168.707 Base-Backbone interact. energy: -0.027 local terms energy: -162.128687 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -601.724122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.724122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.208784 (E_RNA) where: Base-Base interactions energy: -434.958 where: short stacking energy: -170.887 Base-Backbone interact. energy: -0.001 local terms energy: -167.250337 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -584.089104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.089104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.805853 (E_RNA) where: Base-Base interactions energy: -435.934 where: short stacking energy: -170.535 Base-Backbone interact. energy: -0.003 local terms energy: -148.868559 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -576.557099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.557099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.828619 (E_RNA) where: Base-Base interactions energy: -425.761 where: short stacking energy: -156.651 Base-Backbone interact. energy: -0.043 local terms energy: -151.025462 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -527.566651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.566651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.904099 (E_RNA) where: Base-Base interactions energy: -390.830 where: short stacking energy: -139.973 Base-Backbone interact. energy: 1.712 local terms energy: -138.786190 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -567.976061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.976061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.287245 (E_RNA) where: Base-Base interactions energy: -425.085 where: short stacking energy: -162.428 Base-Backbone interact. energy: -0.003 local terms energy: -143.199574 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -511.989040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.989040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.511908 (E_RNA) where: Base-Base interactions energy: -385.895 where: short stacking energy: -147.571 Base-Backbone interact. energy: 1.642 local terms energy: -134.259060 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 6.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -523.372577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.372577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.507673 (E_RNA) where: Base-Base interactions energy: -392.387 where: short stacking energy: -150.662 Base-Backbone interact. energy: 1.671 local terms energy: -133.791667 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -490.812011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.812011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.179457 (E_RNA) where: Base-Base interactions energy: -355.875 where: short stacking energy: -133.375 Base-Backbone interact. energy: 0.385 local terms energy: -138.688717 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -41.842 Dist. restrs. and SS energy: 3.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -404.470131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.470131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.530767 (E_RNA) where: Base-Base interactions energy: -294.415 where: short stacking energy: -106.433 Base-Backbone interact. energy: 0.609 local terms energy: -122.724105 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -23.599 Dist. restrs. and SS energy: 12.061 (S_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: 369 Temperature: 0.900000 Total energy: -614.751660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.751660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.983180 (E_RNA) where: Base-Base interactions energy: -451.355 where: short stacking energy: -171.729 Base-Backbone interact. energy: -0.006 local terms energy: -163.622915 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -596.430627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.430627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.673207 (E_RNA) where: Base-Base interactions energy: -436.545 where: short stacking energy: -165.709 Base-Backbone interact. energy: -0.002 local terms energy: -160.126181 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -592.177050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.177050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.274410 (E_RNA) where: Base-Base interactions energy: -430.268 where: short stacking energy: -162.843 Base-Backbone interact. energy: -0.042 local terms energy: -161.964397 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -572.886351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.886351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.136157 (E_RNA) where: Base-Base interactions energy: -411.894 where: short stacking energy: -156.194 Base-Backbone interact. energy: -0.062 local terms energy: -161.427047 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -531.927317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.927317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.459874 (E_RNA) where: Base-Base interactions energy: -383.807 where: short stacking energy: -142.801 Base-Backbone interact. energy: 1.267 local terms energy: -149.920003 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -526.168264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.168264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.939080 (E_RNA) where: Base-Base interactions energy: -386.211 where: short stacking energy: -142.177 Base-Backbone interact. energy: -0.403 local terms energy: -140.324652 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -558.574539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.574539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.133362 (E_RNA) where: Base-Base interactions energy: -419.556 where: short stacking energy: -153.197 Base-Backbone interact. energy: -0.030 local terms energy: -139.547511 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -506.643441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.643441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.897640 (E_RNA) where: Base-Base interactions energy: -385.807 where: short stacking energy: -141.452 Base-Backbone interact. energy: 0.177 local terms energy: -124.267277 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -35.585 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -500.505772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.505772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.126417 (E_RNA) where: Base-Base interactions energy: -368.379 where: short stacking energy: -133.218 Base-Backbone interact. energy: -0.151 local terms energy: -134.596908 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -414.770800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.770800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.354338 (E_RNA) where: Base-Base interactions energy: -316.653 where: short stacking energy: -108.878 Base-Backbone interact. energy: 1.748 local terms energy: -104.449575 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -28.466 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -599.632373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.632373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.981946 (E_RNA) where: Base-Base interactions energy: -441.821 where: short stacking energy: -168.994 Base-Backbone interact. energy: -0.003 local terms energy: -158.157806 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -599.030754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.030754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.623539 (E_RNA) where: Base-Base interactions energy: -433.600 where: short stacking energy: -165.691 Base-Backbone interact. energy: -0.281 local terms energy: -165.742030 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -586.051757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.051757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.529983 (E_RNA) where: Base-Base interactions energy: -418.399 where: short stacking energy: -163.281 Base-Backbone interact. energy: -0.002 local terms energy: -168.128575 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -51.951 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -584.242543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.242543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.331044 (E_RNA) where: Base-Base interactions energy: -431.075 where: short stacking energy: -162.843 Base-Backbone interact. energy: -0.003 local terms energy: -153.253207 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -531.691201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.691201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.935695 (E_RNA) where: Base-Base interactions energy: -388.168 where: short stacking energy: -137.584 Base-Backbone interact. energy: 1.529 local terms energy: -146.296684 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -39.796 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -514.697238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.697238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.092144 (E_RNA) where: Base-Base interactions energy: -387.449 where: short stacking energy: -142.538 Base-Backbone interact. energy: 0.800 local terms energy: -129.442535 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -563.033936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.033936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.284463 (E_RNA) where: Base-Base interactions energy: -425.103 where: short stacking energy: -161.408 Base-Backbone interact. energy: -0.042 local terms energy: -138.139145 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -493.968926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.968926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.369509 (E_RNA) where: Base-Base interactions energy: -354.442 where: short stacking energy: -127.153 Base-Backbone interact. energy: -0.230 local terms energy: -140.697510 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -36.338 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -493.020210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.020210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.229312 (E_RNA) where: Base-Base interactions energy: -376.271 where: short stacking energy: -131.077 Base-Backbone interact. energy: -1.026 local terms energy: -118.931656 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -32.447 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -405.270529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.270529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.611683 (E_RNA) where: Base-Base interactions energy: -300.816 where: short stacking energy: -106.015 Base-Backbone interact. energy: 1.424 local terms energy: -111.219016 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -22.235 Dist. restrs. and SS energy: 5.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -603.030096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.030096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.469643 (E_RNA) where: Base-Base interactions energy: -438.109 where: short stacking energy: -170.513 Base-Backbone interact. energy: -0.003 local terms energy: -165.358462 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -598.197876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.197876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.609705 (E_RNA) where: Base-Base interactions energy: -440.151 where: short stacking energy: -162.601 Base-Backbone interact. energy: -0.001 local terms energy: -158.457293 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -583.935691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.935691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.193858 (E_RNA) where: Base-Base interactions energy: -431.113 where: short stacking energy: -163.975 Base-Backbone interact. energy: -0.284 local terms energy: -152.796399 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -580.786302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.786302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.036259 (E_RNA) where: Base-Base interactions energy: -432.415 where: short stacking energy: -162.982 Base-Backbone interact. energy: -0.001 local terms energy: -148.620120 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -533.384122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.384122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.063699 (E_RNA) where: Base-Base interactions energy: -387.832 where: short stacking energy: -137.823 Base-Backbone interact. energy: -1.196 local terms energy: -145.036049 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -39.983 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -569.133490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.133490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.633488 (E_RNA) where: Base-Base interactions energy: -415.572 where: short stacking energy: -157.995 Base-Backbone interact. energy: -0.001 local terms energy: -154.060213 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -496.480131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.480131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.654785 (E_RNA) where: Base-Base interactions energy: -368.522 where: short stacking energy: -139.900 Base-Backbone interact. energy: 0.296 local terms energy: -133.428331 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -40.484 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -526.520815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.520815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.498621 (E_RNA) where: Base-Base interactions energy: -381.208 where: short stacking energy: -145.205 Base-Backbone interact. energy: -1.049 local terms energy: -146.240728 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -42.772 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -487.487696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.487696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.538126 (E_RNA) where: Base-Base interactions energy: -353.930 where: short stacking energy: -135.193 Base-Backbone interact. energy: -0.169 local terms energy: -134.438463 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: 1.050 (S_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: -391.692599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.692599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.807523 (E_RNA) where: Base-Base interactions energy: -291.099 where: short stacking energy: -95.862 Base-Backbone interact. energy: 5.826 local terms energy: -111.534550 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -21.803 Dist. restrs. and SS energy: 5.115 (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: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -597.253066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.253066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.401401 (E_RNA) where: Base-Base interactions energy: -440.758 where: short stacking energy: -170.033 Base-Backbone interact. energy: -0.003 local terms energy: -156.641048 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -597.726444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.726444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.931476 (E_RNA) where: Base-Base interactions energy: -439.241 where: short stacking energy: -171.283 Base-Backbone interact. energy: -0.001 local terms energy: -158.689470 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -590.509491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.509491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.009503 (E_RNA) where: Base-Base interactions energy: -427.851 where: short stacking energy: -165.137 Base-Backbone interact. energy: -0.000 local terms energy: -163.407855 where: bonds (distance) C4'-P energy: -33.153 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -586.745320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.745320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.460496 (E_RNA) where: Base-Base interactions energy: -427.819 where: short stacking energy: -160.853 Base-Backbone interact. energy: -0.047 local terms energy: -159.593823 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -567.054355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.054355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.482407 (E_RNA) where: Base-Base interactions energy: -420.830 where: short stacking energy: -162.017 Base-Backbone interact. energy: -0.003 local terms energy: -146.650123 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -527.726497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.726497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.281568 (E_RNA) where: Base-Base interactions energy: -407.403 where: short stacking energy: -144.580 Base-Backbone interact. energy: 1.947 local terms energy: -122.825664 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -12.004 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -529.755717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.755717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.820326 (E_RNA) where: Base-Base interactions energy: -389.886 where: short stacking energy: -143.006 Base-Backbone interact. energy: -0.719 local terms energy: -140.214720 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -490.653157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.653157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.309170 (E_RNA) where: Base-Base interactions energy: -352.660 where: short stacking energy: -124.172 Base-Backbone interact. energy: 0.000 local terms energy: -139.649306 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -505.106765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.106765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.197423 (E_RNA) where: Base-Base interactions energy: -369.515 where: short stacking energy: -138.398 Base-Backbone interact. energy: 0.345 local terms energy: -137.027471 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -37.631 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -390.111926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.111926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.721687 (E_RNA) where: Base-Base interactions energy: -305.394 where: short stacking energy: -106.811 Base-Backbone interact. energy: 0.754 local terms energy: -91.081886 where: bonds (distance) C4'-P energy: -12.085 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -12.390 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -19.405 Dist. restrs. and SS energy: 5.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -606.128028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.128028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.293041 (E_RNA) where: Base-Base interactions energy: -437.459 where: short stacking energy: -169.946 Base-Backbone interact. energy: -0.131 local terms energy: -168.702665 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -603.580775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.580775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.711146 (E_RNA) where: Base-Base interactions energy: -444.840 where: short stacking energy: -170.915 Base-Backbone interact. energy: -0.083 local terms energy: -158.788135 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -593.504112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.504112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.767008 (E_RNA) where: Base-Base interactions energy: -425.916 where: short stacking energy: -162.887 Base-Backbone interact. energy: -0.238 local terms energy: -167.612570 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -52.110 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -575.718311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.718311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.240231 (E_RNA) where: Base-Base interactions energy: -429.589 where: short stacking energy: -161.103 Base-Backbone interact. energy: -0.007 local terms energy: -146.643655 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -578.378325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.378325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.813740 (E_RNA) where: Base-Base interactions energy: -420.875 where: short stacking energy: -159.107 Base-Backbone interact. energy: 1.012 local terms energy: -162.586387 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.635 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -530.360770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.360770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.614425 (E_RNA) where: Base-Base interactions energy: -393.226 where: short stacking energy: -140.965 Base-Backbone interact. energy: -0.398 local terms energy: -136.990382 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -41.288 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -524.466127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.466127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.288838 (E_RNA) where: Base-Base interactions energy: -393.733 where: short stacking energy: -149.392 Base-Backbone interact. energy: -1.076 local terms energy: -130.479975 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -497.477963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.477963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.290518 (E_RNA) where: Base-Base interactions energy: -372.575 where: short stacking energy: -130.462 Base-Backbone interact. energy: -0.175 local terms energy: -125.539648 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -486.086592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.086592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.254105 (E_RNA) where: Base-Base interactions energy: -361.377 where: short stacking energy: -131.115 Base-Backbone interact. energy: -0.928 local terms energy: -124.949845 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -388.853150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.853150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.104980 (E_RNA) where: Base-Base interactions energy: -287.490 where: short stacking energy: -107.031 Base-Backbone interact. energy: -0.128 local terms energy: -107.522555 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -25.855 Dist. restrs. and SS energy: 6.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -601.882225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.882225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.985718 (E_RNA) where: Base-Base interactions energy: -443.742 where: short stacking energy: -173.148 Base-Backbone interact. energy: -0.042 local terms energy: -158.201018 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -597.308794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.308794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.362685 (E_RNA) where: Base-Base interactions energy: -435.169 where: short stacking energy: -164.914 Base-Backbone interact. energy: -0.046 local terms energy: -162.148565 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -584.088864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.088864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.899818 (E_RNA) where: Base-Base interactions energy: -427.014 where: short stacking energy: -164.208 Base-Backbone interact. energy: -0.004 local terms energy: -158.215545 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -582.271456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.271456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.598827 (E_RNA) where: Base-Base interactions energy: -421.386 where: short stacking energy: -158.331 Base-Backbone interact. energy: -0.001 local terms energy: -161.212645 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -578.453093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.453093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.972845 (E_RNA) where: Base-Base interactions energy: -423.043 where: short stacking energy: -161.457 Base-Backbone interact. energy: -0.133 local terms energy: -155.797017 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -525.006916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.006916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.104769 (E_RNA) where: Base-Base interactions energy: -391.837 where: short stacking energy: -137.367 Base-Backbone interact. energy: 0.977 local terms energy: -135.245127 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -525.393514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.393514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.963789 (E_RNA) where: Base-Base interactions energy: -383.959 where: short stacking energy: -147.473 Base-Backbone interact. energy: -0.637 local terms energy: -143.367463 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -39.702 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -511.059082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.059082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.318487 (E_RNA) where: Base-Base interactions energy: -375.074 where: short stacking energy: -139.679 Base-Backbone interact. energy: 0.197 local terms energy: -138.441321 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -511.497948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.497948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.605108 (E_RNA) where: Base-Base interactions energy: -374.485 where: short stacking energy: -140.871 Base-Backbone interact. energy: 0.552 local terms energy: -142.672928 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 5.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -396.022883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.022883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.398537 (E_RNA) where: Base-Base interactions energy: -290.936 where: short stacking energy: -101.711 Base-Backbone interact. energy: 0.807 local terms energy: -113.270230 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -23.629 Dist. restrs. and SS energy: 7.376 (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: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -599.547811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.547811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.791623 (E_RNA) where: Base-Base interactions energy: -436.701 where: short stacking energy: -163.457 Base-Backbone interact. energy: -0.165 local terms energy: -162.925558 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -52.322 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -595.828879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.828879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.947360 (E_RNA) where: Base-Base interactions energy: -438.294 where: short stacking energy: -162.655 Base-Backbone interact. energy: -0.250 local terms energy: -157.403872 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -584.802985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.802985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.277174 (E_RNA) where: Base-Base interactions energy: -435.501 where: short stacking energy: -166.959 Base-Backbone interact. energy: -0.001 local terms energy: -149.774765 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -579.931148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.931148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.455399 (E_RNA) where: Base-Base interactions energy: -418.896 where: short stacking energy: -156.786 Base-Backbone interact. energy: -0.568 local terms energy: -161.357990 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -574.714094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.714094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.135233 (E_RNA) where: Base-Base interactions energy: -422.864 where: short stacking energy: -162.694 Base-Backbone interact. energy: -0.157 local terms energy: -152.114597 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -533.899651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.899651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.830440 (E_RNA) where: Base-Base interactions energy: -390.357 where: short stacking energy: -142.798 Base-Backbone interact. energy: 3.634 local terms energy: -148.106844 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -40.728 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -520.346314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.346314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.834498 (E_RNA) where: Base-Base interactions energy: -395.630 where: short stacking energy: -145.655 Base-Backbone interact. energy: 4.002 local terms energy: -129.207186 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -489.036980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.036980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.367395 (E_RNA) where: Base-Base interactions energy: -360.662 where: short stacking energy: -130.045 Base-Backbone interact. energy: 0.423 local terms energy: -131.128354 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -492.982911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.982911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.289534 (E_RNA) where: Base-Base interactions energy: -360.819 where: short stacking energy: -124.988 Base-Backbone interact. energy: 0.208 local terms energy: -134.678526 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -41.382 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -385.989524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.989524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.370407 (E_RNA) where: Base-Base interactions energy: -279.619 where: short stacking energy: -88.709 Base-Backbone interact. energy: -0.053 local terms energy: -109.698545 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -26.842 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -609.644327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.644327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.910195 (E_RNA) where: Base-Base interactions energy: -440.522 where: short stacking energy: -168.250 Base-Backbone interact. energy: -0.000 local terms energy: -169.387959 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -597.368541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.368541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.762318 (E_RNA) where: Base-Base interactions energy: -430.369 where: short stacking energy: -167.994 Base-Backbone interact. energy: -0.002 local terms energy: -167.390994 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -587.888077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.888077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.382286 (E_RNA) where: Base-Base interactions energy: -432.926 where: short stacking energy: -169.612 Base-Backbone interact. energy: -0.867 local terms energy: -154.589308 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -581.774664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.774664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.831042 (E_RNA) where: Base-Base interactions energy: -431.472 where: short stacking energy: -164.230 Base-Backbone interact. energy: -0.027 local terms energy: -150.331514 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -572.880940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.880940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.348191 (E_RNA) where: Base-Base interactions energy: -419.211 where: short stacking energy: -159.925 Base-Backbone interact. energy: -0.002 local terms energy: -154.135782 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -533.472278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.472278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.686807 (E_RNA) where: Base-Base interactions energy: -390.897 where: short stacking energy: -141.724 Base-Backbone interact. energy: 3.199 local terms energy: -147.988511 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -491.593320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.593320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.324848 (E_RNA) where: Base-Base interactions energy: -363.413 where: short stacking energy: -126.378 Base-Backbone interact. energy: -0.105 local terms energy: -128.807251 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -34.846 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -519.571745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.571745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.035945 (E_RNA) where: Base-Base interactions energy: -395.488 where: short stacking energy: -142.185 Base-Backbone interact. energy: 0.985 local terms energy: -125.532668 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -485.806184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.806184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.278372 (E_RNA) where: Base-Base interactions energy: -364.787 where: short stacking energy: -132.844 Base-Backbone interact. energy: 6.999 local terms energy: -129.489808 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -399.570314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.570314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.096781 (E_RNA) where: Base-Base interactions energy: -295.434 where: short stacking energy: -107.156 Base-Backbone interact. energy: 0.841 local terms energy: -110.989134 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -24.912 Dist. restrs. and SS energy: 5.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -599.652258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.652258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.803335 (E_RNA) where: Base-Base interactions energy: -439.628 where: short stacking energy: -170.521 Base-Backbone interact. energy: -0.000 local terms energy: -160.175066 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -599.985610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.985610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.283889 (E_RNA) where: Base-Base interactions energy: -435.402 where: short stacking energy: -167.868 Base-Backbone interact. energy: -0.284 local terms energy: -164.597508 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -589.342369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.342369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.486071 (E_RNA) where: Base-Base interactions energy: -437.210 where: short stacking energy: -167.393 Base-Backbone interact. energy: -0.001 local terms energy: -153.307846 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -579.517459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.517459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.891259 (E_RNA) where: Base-Base interactions energy: -425.161 where: short stacking energy: -163.625 Base-Backbone interact. energy: -0.257 local terms energy: -156.053051 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.579 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -565.913302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.913302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.337779 (E_RNA) where: Base-Base interactions energy: -415.948 where: short stacking energy: -159.561 Base-Backbone interact. energy: -0.280 local terms energy: -150.109713 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -516.125589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.125589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.495622 (E_RNA) where: Base-Base interactions energy: -386.022 where: short stacking energy: -133.919 Base-Backbone interact. energy: 1.426 local terms energy: -131.899433 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -40.902 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -510.738636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.738636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.966243 (E_RNA) where: Base-Base interactions energy: -380.773 where: short stacking energy: -134.547 Base-Backbone interact. energy: 0.481 local terms energy: -130.673599 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -483.030506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.030506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.768326 (E_RNA) where: Base-Base interactions energy: -363.724 where: short stacking energy: -134.053 Base-Backbone interact. energy: -1.100 local terms energy: -119.944273 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -33.191 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -481.551024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.551024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.366410 (E_RNA) where: Base-Base interactions energy: -365.034 where: short stacking energy: -128.233 Base-Backbone interact. energy: -0.778 local terms energy: -116.554128 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -368.796655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.796655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.611548 (E_RNA) where: Base-Base interactions energy: -284.611 where: short stacking energy: -101.022 Base-Backbone interact. energy: 6.279 local terms energy: -101.696561 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -23.465 Dist. restrs. and SS energy: 10.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -596.567491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.567491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.756123 (E_RNA) where: Base-Base interactions energy: -425.113 where: short stacking energy: -156.229 Base-Backbone interact. energy: -0.001 local terms energy: -171.642286 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -52.170 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -602.527047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.527047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.923868 (E_RNA) where: Base-Base interactions energy: -435.536 where: short stacking energy: -164.006 Base-Backbone interact. energy: -0.211 local terms energy: -167.176789 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -592.685644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.685644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.829694 (E_RNA) where: Base-Base interactions energy: -431.523 where: short stacking energy: -167.505 Base-Backbone interact. energy: -0.220 local terms energy: -161.284144 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -576.567398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.567398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.778607 (E_RNA) where: Base-Base interactions energy: -420.452 where: short stacking energy: -160.460 Base-Backbone interact. energy: -0.256 local terms energy: -156.070586 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -562.966111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.966111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.007891 (E_RNA) where: Base-Base interactions energy: -417.630 where: short stacking energy: -154.112 Base-Backbone interact. energy: -0.436 local terms energy: -144.942082 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -527.979438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.979438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.058242 (E_RNA) where: Base-Base interactions energy: -390.619 where: short stacking energy: -143.289 Base-Backbone interact. energy: 0.441 local terms energy: -138.879945 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -507.548134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.548134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.299623 (E_RNA) where: Base-Base interactions energy: -390.279 where: short stacking energy: -147.440 Base-Backbone interact. energy: -0.809 local terms energy: -120.211700 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -15.485 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: 3.751 (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: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -492.309017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.309017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.102336 (E_RNA) where: Base-Base interactions energy: -361.495 where: short stacking energy: -126.581 Base-Backbone interact. energy: -0.293 local terms energy: -131.313739 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -491.362234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.362234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.047551 (E_RNA) where: Base-Base interactions energy: -359.062 where: short stacking energy: -129.752 Base-Backbone interact. energy: -1.092 local terms energy: -134.893447 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -342.500587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.500587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.845693 (E_RNA) where: Base-Base interactions energy: -255.007 where: short stacking energy: -92.915 Base-Backbone interact. energy: -1.021 local terms energy: -99.307469 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -17.316 Dist. restrs. and SS energy: 12.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -600.471870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.471870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.641722 (E_RNA) where: Base-Base interactions energy: -438.625 where: short stacking energy: -167.952 Base-Backbone interact. energy: -0.001 local terms energy: -162.016192 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -594.325261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.325261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.908401 (E_RNA) where: Base-Base interactions energy: -441.765 where: short stacking energy: -170.759 Base-Backbone interact. energy: -0.010 local terms energy: -153.132933 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -584.249245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.249245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.372469 (E_RNA) where: Base-Base interactions energy: -433.467 where: short stacking energy: -168.655 Base-Backbone interact. energy: -0.001 local terms energy: -150.904142 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -576.464229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.464229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.124952 (E_RNA) where: Base-Base interactions energy: -422.609 where: short stacking energy: -160.061 Base-Backbone interact. energy: -0.017 local terms energy: -154.499160 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -571.660913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.660913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.988792 (E_RNA) where: Base-Base interactions energy: -414.110 where: short stacking energy: -156.258 Base-Backbone interact. energy: -0.010 local terms energy: -157.867901 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -513.161385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.161385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.712404 (E_RNA) where: Base-Base interactions energy: -374.936 where: short stacking energy: -143.352 Base-Backbone interact. energy: -1.615 local terms energy: -140.160800 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -516.570817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.570817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.961571 (E_RNA) where: Base-Base interactions energy: -385.603 where: short stacking energy: -139.846 Base-Backbone interact. energy: -0.962 local terms energy: -132.396498 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -36.368 Dist. restrs. and SS energy: 2.391 (S_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: 379 Temperature: 1.250000 Total energy: -508.003109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.003109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.296533 (E_RNA) where: Base-Base interactions energy: -377.908 where: short stacking energy: -134.717 Base-Backbone interact. energy: -1.271 local terms energy: -129.117383 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -37.266 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -475.215887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.215887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.407594 (E_RNA) where: Base-Base interactions energy: -374.192 where: short stacking energy: -131.347 Base-Backbone interact. energy: -0.432 local terms energy: -101.783976 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -33.322 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -362.588803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.588803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.358011 (E_RNA) where: Base-Base interactions energy: -273.496 where: short stacking energy: -91.694 Base-Backbone interact. energy: -0.892 local terms energy: -103.970143 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -23.262 Dist. restrs. and SS energy: 15.769 (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: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -605.497810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.497810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.783928 (E_RNA) where: Base-Base interactions energy: -437.301 where: short stacking energy: -167.667 Base-Backbone interact. energy: -0.004 local terms energy: -168.623477 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -596.090179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.090179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.135109 (E_RNA) where: Base-Base interactions energy: -444.401 where: short stacking energy: -174.684 Base-Backbone interact. energy: -0.006 local terms energy: -151.728963 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -589.816378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.816378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.117515 (E_RNA) where: Base-Base interactions energy: -425.870 where: short stacking energy: -163.280 Base-Backbone interact. energy: -0.130 local terms energy: -164.117040 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -584.104644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.104644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.413979 (E_RNA) where: Base-Base interactions energy: -430.243 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.007 local terms energy: -154.265267 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -566.783750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.783750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.953697 (E_RNA) where: Base-Base interactions energy: -416.924 where: short stacking energy: -160.808 Base-Backbone interact. energy: -0.006 local terms energy: -150.024000 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -46.058 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -511.656850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.656850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.611170 (E_RNA) where: Base-Base interactions energy: -393.063 where: short stacking energy: -136.779 Base-Backbone interact. energy: 0.652 local terms energy: -123.200811 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -33.355 Dist. restrs. and SS energy: 3.954 (S_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: 380 Temperature: 1.200000 Total energy: -526.325195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.325195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.919324 (E_RNA) where: Base-Base interactions energy: -384.317 where: short stacking energy: -144.587 Base-Backbone interact. energy: -0.108 local terms energy: -142.494245 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -41.720 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -509.321591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.321591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.586219 (E_RNA) where: Base-Base interactions energy: -374.837 where: short stacking energy: -130.344 Base-Backbone interact. energy: 0.096 local terms energy: -135.845333 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -41.426 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -363.794866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.794866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.693035 (E_RNA) where: Base-Base interactions energy: -274.818 where: short stacking energy: -97.689 Base-Backbone interact. energy: -0.439 local terms energy: -103.436354 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -27.121 Dist. restrs. and SS energy: 14.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -459.330520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.330520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.896643 (E_RNA) where: Base-Base interactions energy: -347.108 where: short stacking energy: -133.527 Base-Backbone interact. energy: 5.897 local terms energy: -122.685920 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 4.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -605.966045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.966045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.133449 (E_RNA) where: Base-Base interactions energy: -429.789 where: short stacking energy: -163.307 Base-Backbone interact. energy: -0.001 local terms energy: -176.342580 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -34.474 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -52.586 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -599.898482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.898482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.983201 (E_RNA) where: Base-Base interactions energy: -433.512 where: short stacking energy: -164.899 Base-Backbone interact. energy: -0.000 local terms energy: -166.470571 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -52.288 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -582.491554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.491554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.665309 (E_RNA) where: Base-Base interactions energy: -434.562 where: short stacking energy: -166.630 Base-Backbone interact. energy: -0.240 local terms energy: -147.864150 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -578.313806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.313806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.430807 (E_RNA) where: Base-Base interactions energy: -420.668 where: short stacking energy: -160.170 Base-Backbone interact. energy: -0.001 local terms energy: -157.761920 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -571.331849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.331849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.456498 (E_RNA) where: Base-Base interactions energy: -425.676 where: short stacking energy: -160.260 Base-Backbone interact. energy: 5.173 local terms energy: -151.522502 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -536.477481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.477481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.762523 (E_RNA) where: Base-Base interactions energy: -389.424 where: short stacking energy: -143.294 Base-Backbone interact. energy: -1.482 local terms energy: -146.856073 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -41.774 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -517.287720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.287720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.819565 (E_RNA) where: Base-Base interactions energy: -383.209 where: short stacking energy: -141.690 Base-Backbone interact. energy: -0.250 local terms energy: -134.360100 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -509.475053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.475053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.203001 (E_RNA) where: Base-Base interactions energy: -378.273 where: short stacking energy: -139.395 Base-Backbone interact. energy: 0.726 local terms energy: -133.655844 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -41.732 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -384.651154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.651154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.676437 (E_RNA) where: Base-Base interactions energy: -275.749 where: short stacking energy: -94.100 Base-Backbone interact. energy: 0.008 local terms energy: -117.935503 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -22.727 Dist. restrs. and SS energy: 9.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -481.299967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.299967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.933245 (E_RNA) where: Base-Base interactions energy: -348.227 where: short stacking energy: -127.098 Base-Backbone interact. energy: -0.618 local terms energy: -137.169285 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -35.619 Dist. restrs. and SS energy: 4.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -609.049576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.049576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.131433 (E_RNA) where: Base-Base interactions energy: -445.898 where: short stacking energy: -166.833 Base-Backbone interact. energy: -0.127 local terms energy: -163.106481 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -52.257 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -592.644659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.644659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.669795 (E_RNA) where: Base-Base interactions energy: -432.026 where: short stacking energy: -162.918 Base-Backbone interact. energy: -0.124 local terms energy: -160.519892 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -584.532519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.532519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.566129 (E_RNA) where: Base-Base interactions energy: -431.942 where: short stacking energy: -165.391 Base-Backbone interact. energy: -0.159 local terms energy: -152.465031 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -582.237126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.237126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.476708 (E_RNA) where: Base-Base interactions energy: -432.186 where: short stacking energy: -168.112 Base-Backbone interact. energy: -0.000 local terms energy: -150.290627 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -573.747951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.747951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.472437 (E_RNA) where: Base-Base interactions energy: -416.224 where: short stacking energy: -156.661 Base-Backbone interact. energy: -0.001 local terms energy: -158.246983 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -524.431282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.431282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.972365 (E_RNA) where: Base-Base interactions energy: -390.914 where: short stacking energy: -142.207 Base-Backbone interact. energy: 0.033 local terms energy: -135.091496 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -514.079928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.079928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.966376 (E_RNA) where: Base-Base interactions energy: -377.864 where: short stacking energy: -140.182 Base-Backbone interact. energy: -0.431 local terms energy: -137.671103 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -512.127823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.127823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.776647 (E_RNA) where: Base-Base interactions energy: -387.354 where: short stacking energy: -142.286 Base-Backbone interact. energy: -0.463 local terms energy: -124.960156 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -39.869 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -482.830107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.830107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.911068 (E_RNA) where: Base-Base interactions energy: -359.849 where: short stacking energy: -133.288 Base-Backbone interact. energy: 0.598 local terms energy: -128.722057 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 5.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -362.845127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.845127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.744243 (E_RNA) where: Base-Base interactions energy: -270.336 where: short stacking energy: -95.436 Base-Backbone interact. energy: -0.611 local terms energy: -99.796923 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -13.752 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -22.105 Dist. restrs. and SS energy: 7.899 (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: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -603.189797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.189797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.403950 (E_RNA) where: Base-Base interactions energy: -436.874 where: short stacking energy: -170.582 Base-Backbone interact. energy: -0.002 local terms energy: -166.527729 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -603.177784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.177784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.534498 (E_RNA) where: Base-Base interactions energy: -435.499 where: short stacking energy: -168.557 Base-Backbone interact. energy: -0.041 local terms energy: -167.993672 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -593.610572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.610572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.911990 (E_RNA) where: Base-Base interactions energy: -431.203 where: short stacking energy: -163.694 Base-Backbone interact. energy: -0.786 local terms energy: -161.922552 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -579.626886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.626886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.706457 (E_RNA) where: Base-Base interactions energy: -423.998 where: short stacking energy: -162.137 Base-Backbone interact. energy: -0.004 local terms energy: -157.527427 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.823 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -566.972066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.972066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.254631 (E_RNA) where: Base-Base interactions energy: -419.373 where: short stacking energy: -157.357 Base-Backbone interact. energy: 0.239 local terms energy: -148.120843 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -532.616374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.616374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.486199 (E_RNA) where: Base-Base interactions energy: -391.342 where: short stacking energy: -147.706 Base-Backbone interact. energy: -1.598 local terms energy: -140.546071 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -495.968353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.968353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.231513 (E_RNA) where: Base-Base interactions energy: -376.413 where: short stacking energy: -133.584 Base-Backbone interact. energy: 3.328 local terms energy: -124.146084 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -40.138 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -497.513743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.513743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.799663 (E_RNA) where: Base-Base interactions energy: -365.279 where: short stacking energy: -128.657 Base-Backbone interact. energy: -0.927 local terms energy: -133.593678 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -39.404 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -501.015123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.015123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.612416 (E_RNA) where: Base-Base interactions energy: -365.258 where: short stacking energy: -134.499 Base-Backbone interact. energy: -0.403 local terms energy: -136.951857 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -376.140431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.140431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.900036 (E_RNA) where: Base-Base interactions energy: -271.882 where: short stacking energy: -96.600 Base-Backbone interact. energy: -1.275 local terms energy: -108.743485 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -22.607 Dist. restrs. and SS energy: 5.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -600.535213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.535213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.619260 (E_RNA) where: Base-Base interactions energy: -432.852 where: short stacking energy: -160.549 Base-Backbone interact. energy: -0.617 local terms energy: -167.149728 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -591.937562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.937562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.182976 (E_RNA) where: Base-Base interactions energy: -421.461 where: short stacking energy: -154.768 Base-Backbone interact. energy: -0.001 local terms energy: -170.720988 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -588.663724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.663724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.460463 (E_RNA) where: Base-Base interactions energy: -429.621 where: short stacking energy: -164.959 Base-Backbone interact. energy: -0.001 local terms energy: -165.187875 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.350 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -583.945726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.945726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.424539 (E_RNA) where: Base-Base interactions energy: -429.389 where: short stacking energy: -163.461 Base-Backbone interact. energy: 0.303 local terms energy: -155.338269 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -51.736 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -572.447612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.447612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.775078 (E_RNA) where: Base-Base interactions energy: -421.016 where: short stacking energy: -153.501 Base-Backbone interact. energy: -0.043 local terms energy: -151.716453 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -516.045673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.045673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.928900 (E_RNA) where: Base-Base interactions energy: -391.641 where: short stacking energy: -141.483 Base-Backbone interact. energy: 0.639 local terms energy: -126.926451 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -494.405869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.405869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.934503 (E_RNA) where: Base-Base interactions energy: -365.094 where: short stacking energy: -132.367 Base-Backbone interact. energy: -0.330 local terms energy: -131.510794 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 2.529 (S_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: 384 Temperature: 1.250000 Total energy: -517.212757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.212757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.810085 (E_RNA) where: Base-Base interactions energy: -388.801 where: short stacking energy: -139.328 Base-Backbone interact. energy: 0.986 local terms energy: -129.994712 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -502.776315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.776315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.719240 (E_RNA) where: Base-Base interactions energy: -382.380 where: short stacking energy: -142.414 Base-Backbone interact. energy: 1.178 local terms energy: -123.517470 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -36.771 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -345.220838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.220838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.897687 (E_RNA) where: Base-Base interactions energy: -251.502 where: short stacking energy: -79.195 Base-Backbone interact. energy: 0.065 local terms energy: -100.460920 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -23.309 Dist. restrs. and SS energy: 6.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -601.811242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.811242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.369112 (E_RNA) where: Base-Base interactions energy: -443.838 where: short stacking energy: -172.320 Base-Backbone interact. energy: -0.002 local terms energy: -158.528990 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -584.882302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.882302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.150591 (E_RNA) where: Base-Base interactions energy: -433.101 where: short stacking energy: -164.326 Base-Backbone interact. energy: 0.795 local terms energy: -153.616480 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -597.017374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.017374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.165767 (E_RNA) where: Base-Base interactions energy: -431.103 where: short stacking energy: -162.269 Base-Backbone interact. energy: -0.239 local terms energy: -165.823491 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -52.679 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -579.421156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.421156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.673543 (E_RNA) where: Base-Base interactions energy: -429.305 where: short stacking energy: -162.366 Base-Backbone interact. energy: -0.870 local terms energy: -149.498234 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -573.615723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.615723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.333452 (E_RNA) where: Base-Base interactions energy: -413.877 where: short stacking energy: -157.251 Base-Backbone interact. energy: -0.621 local terms energy: -159.835366 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -529.639400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.639400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.462960 (E_RNA) where: Base-Base interactions energy: -388.440 where: short stacking energy: -139.101 Base-Backbone interact. energy: 1.155 local terms energy: -145.994065 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -41.363 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -502.813123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.813123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.757992 (E_RNA) where: Base-Base interactions energy: -378.330 where: short stacking energy: -147.456 Base-Backbone interact. energy: 0.139 local terms energy: -125.567404 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -501.459505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.459505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.975260 (E_RNA) where: Base-Base interactions energy: -372.640 where: short stacking energy: -138.953 Base-Backbone interact. energy: -0.167 local terms energy: -132.533156 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -33.304 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -492.273188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.273188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.912623 (E_RNA) where: Base-Base interactions energy: -372.526 where: short stacking energy: -135.928 Base-Backbone interact. energy: 0.061 local terms energy: -122.447450 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -343.206226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.206226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.762360 (E_RNA) where: Base-Base interactions energy: -263.436 where: short stacking energy: -85.962 Base-Backbone interact. energy: 1.691 local terms energy: -96.017022 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -20.026 Dist. restrs. and SS energy: 14.556 (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: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -603.317017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.317017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.438672 (E_RNA) where: Base-Base interactions energy: -439.675 where: short stacking energy: -167.907 Base-Backbone interact. energy: -0.087 local terms energy: -163.681440 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -590.509372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.509372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.799991 (E_RNA) where: Base-Base interactions energy: -426.952 where: short stacking energy: -164.191 Base-Backbone interact. energy: -0.008 local terms energy: -163.839606 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -591.154809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.154809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.326389 (E_RNA) where: Base-Base interactions energy: -425.748 where: short stacking energy: -164.518 Base-Backbone interact. energy: -0.001 local terms energy: -165.577993 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -582.744206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.744206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.887441 (E_RNA) where: Base-Base interactions energy: -429.558 where: short stacking energy: -166.008 Base-Backbone interact. energy: -0.826 local terms energy: -152.503308 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -568.652001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.652001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.918293 (E_RNA) where: Base-Base interactions energy: -418.629 where: short stacking energy: -157.327 Base-Backbone interact. energy: -0.083 local terms energy: -150.205865 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -528.613173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.613173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.006863 (E_RNA) where: Base-Base interactions energy: -385.112 where: short stacking energy: -137.047 Base-Backbone interact. energy: -0.551 local terms energy: -145.602886 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -512.511738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.511738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.002316 (E_RNA) where: Base-Base interactions energy: -386.601 where: short stacking energy: -146.151 Base-Backbone interact. energy: 1.088 local terms energy: -128.488498 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -491.870897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.870897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.143303 (E_RNA) where: Base-Base interactions energy: -370.115 where: short stacking energy: -128.891 Base-Backbone interact. energy: 1.528 local terms energy: -127.556049 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: 4.272 (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: 386 Temperature: 1.300000 Total energy: -483.860302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.860302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.344102 (E_RNA) where: Base-Base interactions energy: -371.127 where: short stacking energy: -137.200 Base-Backbone interact. energy: 1.479 local terms energy: -117.696242 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -36.913 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -320.920679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.920679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.616815 (E_RNA) where: Base-Base interactions energy: -230.780 where: short stacking energy: -93.526 Base-Backbone interact. energy: -0.840 local terms energy: -113.996531 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -25.786 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: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -606.155200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.155200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.343617 (E_RNA) where: Base-Base interactions energy: -437.563 where: short stacking energy: -164.959 Base-Backbone interact. energy: -0.001 local terms energy: -168.779638 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -594.764955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.764955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.040358 (E_RNA) where: Base-Base interactions energy: -426.631 where: short stacking energy: -164.208 Base-Backbone interact. energy: -0.045 local terms energy: -168.363943 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -581.375280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.375280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.752230 (E_RNA) where: Base-Base interactions energy: -422.902 where: short stacking energy: -158.656 Base-Backbone interact. energy: -0.077 local terms energy: -158.773114 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -577.662825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.662825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.132542 (E_RNA) where: Base-Base interactions energy: -424.406 where: short stacking energy: -166.936 Base-Backbone interact. energy: -0.000 local terms energy: -153.725692 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -583.178003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.178003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.374973 (E_RNA) where: Base-Base interactions energy: -427.005 where: short stacking energy: -164.488 Base-Backbone interact. energy: -0.042 local terms energy: -156.327960 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -521.926505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.926505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.837908 (E_RNA) where: Base-Base interactions energy: -386.226 where: short stacking energy: -142.225 Base-Backbone interact. energy: 0.097 local terms energy: -138.709296 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -522.476300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.476300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.664300 (E_RNA) where: Base-Base interactions energy: -370.920 where: short stacking energy: -141.263 Base-Backbone interact. energy: -1.917 local terms energy: -152.827950 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 3.188 (S_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: 387 Temperature: 1.250000 Total energy: -498.175135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.175135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.054642 (E_RNA) where: Base-Base interactions energy: -368.756 where: short stacking energy: -137.781 Base-Backbone interact. energy: 0.404 local terms energy: -131.702689 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -35.811 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -479.789319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.789319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.925000 (E_RNA) where: Base-Base interactions energy: -377.224 where: short stacking energy: -140.003 Base-Backbone interact. energy: -0.406 local terms energy: -104.294691 where: bonds (distance) C4'-P energy: -10.919 bonds (distance) P-C4' energy: -6.618 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -328.962507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.962507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.870661 (E_RNA) where: Base-Base interactions energy: -249.096 where: short stacking energy: -91.252 Base-Backbone interact. energy: 10.259 local terms energy: -100.862360 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -23.575 Dist. restrs. and SS energy: 8.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.829 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -601.637339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.637339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.944583 (E_RNA) where: Base-Base interactions energy: -436.198 where: short stacking energy: -164.551 Base-Backbone interact. energy: -0.082 local terms energy: -165.664364 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -597.466920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.466920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.895664 (E_RNA) where: Base-Base interactions energy: -433.470 where: short stacking energy: -164.104 Base-Backbone interact. energy: -0.000 local terms energy: -165.870814 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.445 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -590.716068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.716068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.916313 (E_RNA) where: Base-Base interactions energy: -437.590 where: short stacking energy: -166.651 Base-Backbone interact. energy: -0.001 local terms energy: -153.325302 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -584.145818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.145818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.447777 (E_RNA) where: Base-Base interactions energy: -426.430 where: short stacking energy: -162.924 Base-Backbone interact. energy: -0.001 local terms energy: -158.016626 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -576.845440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.845440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.482554 (E_RNA) where: Base-Base interactions energy: -422.823 where: short stacking energy: -164.355 Base-Backbone interact. energy: -0.002 local terms energy: -154.657345 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -528.481695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.481695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.426786 (E_RNA) where: Base-Base interactions energy: -401.137 where: short stacking energy: -153.681 Base-Backbone interact. energy: 1.452 local terms energy: -130.742379 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -502.660976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.660976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.911005 (E_RNA) where: Base-Base interactions energy: -375.795 where: short stacking energy: -129.755 Base-Backbone interact. energy: -0.757 local terms energy: -127.359160 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -523.874176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.874176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.058295 (E_RNA) where: Base-Base interactions energy: -391.667 where: short stacking energy: -141.994 Base-Backbone interact. energy: -2.057 local terms energy: -132.334004 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -41.457 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -494.981744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.981744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.751865 (E_RNA) where: Base-Base interactions energy: -368.638 where: short stacking energy: -131.392 Base-Backbone interact. energy: 1.850 local terms energy: -129.964606 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -363.141789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.141789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.885873 (E_RNA) where: Base-Base interactions energy: -280.890 where: short stacking energy: -97.434 Base-Backbone interact. energy: 5.811 local terms energy: -102.821882 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -19.076 Dist. restrs. and SS energy: 14.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -605.323741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.323741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.413258 (E_RNA) where: Base-Base interactions energy: -440.161 where: short stacking energy: -169.709 Base-Backbone interact. energy: -0.122 local terms energy: -165.130177 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -51.836 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -590.175827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.175827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.545229 (E_RNA) where: Base-Base interactions energy: -435.579 where: short stacking energy: -166.926 Base-Backbone interact. energy: -0.013 local terms energy: -154.953316 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -589.324995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.324995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.537440 (E_RNA) where: Base-Base interactions energy: -433.306 where: short stacking energy: -169.447 Base-Backbone interact. energy: -0.001 local terms energy: -156.230558 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -52.056 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -585.864415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.864415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.186817 (E_RNA) where: Base-Base interactions energy: -420.219 where: short stacking energy: -158.194 Base-Backbone interact. energy: -0.588 local terms energy: -165.380272 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -575.126583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.126583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.441991 (E_RNA) where: Base-Base interactions energy: -415.894 where: short stacking energy: -160.206 Base-Backbone interact. energy: -0.002 local terms energy: -159.545744 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -512.073373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.073373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.503618 (E_RNA) where: Base-Base interactions energy: -382.355 where: short stacking energy: -142.180 Base-Backbone interact. energy: -0.256 local terms energy: -130.892522 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -507.551396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.551396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.900867 (E_RNA) where: Base-Base interactions energy: -374.148 where: short stacking energy: -140.735 Base-Backbone interact. energy: 3.909 local terms energy: -140.662375 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -35.877 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -463.408893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.408893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.099401 (E_RNA) where: Base-Base interactions energy: -364.949 where: short stacking energy: -129.141 Base-Backbone interact. energy: -1.025 local terms energy: -101.125130 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -29.074 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -486.066621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.066621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.941538 (E_RNA) where: Base-Base interactions energy: -365.798 where: short stacking energy: -134.926 Base-Backbone interact. energy: -0.904 local terms energy: -128.239326 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: 8.875 (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: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -397.803694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.803694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.012790 (E_RNA) where: Base-Base interactions energy: -308.513 where: short stacking energy: -99.127 Base-Backbone interact. energy: 2.384 local terms energy: -99.884428 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -22.569 Dist. restrs. and SS energy: 8.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -602.329957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.329957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.455150 (E_RNA) where: Base-Base interactions energy: -441.173 where: short stacking energy: -168.468 Base-Backbone interact. energy: -0.000 local terms energy: -161.281932 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -591.796971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.796971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.224371 (E_RNA) where: Base-Base interactions energy: -435.377 where: short stacking energy: -166.112 Base-Backbone interact. energy: -0.290 local terms energy: -156.558161 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -586.526317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.526317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.873932 (E_RNA) where: Base-Base interactions energy: -435.115 where: short stacking energy: -160.991 Base-Backbone interact. energy: -0.001 local terms energy: -151.758205 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -576.533777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.533777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.055813 (E_RNA) where: Base-Base interactions energy: -430.643 where: short stacking energy: -170.851 Base-Backbone interact. energy: -0.002 local terms energy: -146.410871 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -580.872539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.872539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.238098 (E_RNA) where: Base-Base interactions energy: -424.416 where: short stacking energy: -161.374 Base-Backbone interact. energy: -0.001 local terms energy: -156.821211 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -498.959970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.959970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.019494 (E_RNA) where: Base-Base interactions energy: -361.670 where: short stacking energy: -131.631 Base-Backbone interact. energy: -0.211 local terms energy: -139.138665 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -514.983209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.983209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.264465 (E_RNA) where: Base-Base interactions energy: -378.310 where: short stacking energy: -142.198 Base-Backbone interact. energy: -1.088 local terms energy: -137.866499 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 2.281 (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: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -496.672287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.672287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.295990 (E_RNA) where: Base-Base interactions energy: -367.331 where: short stacking energy: -129.759 Base-Backbone interact. energy: -0.860 local terms energy: -131.105688 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -36.756 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -478.728916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.728916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.430959 (E_RNA) where: Base-Base interactions energy: -359.927 where: short stacking energy: -128.557 Base-Backbone interact. energy: 1.476 local terms energy: -121.392095 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -36.224 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -408.122050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.122050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.894066 (E_RNA) where: Base-Base interactions energy: -310.124 where: short stacking energy: -106.538 Base-Backbone interact. energy: 0.743 local terms energy: -101.512915 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -5.741 tors. eta vs tors. theta energy: -25.791 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -599.593430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.593430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.860205 (E_RNA) where: Base-Base interactions energy: -435.055 where: short stacking energy: -164.095 Base-Backbone interact. energy: -0.000 local terms energy: -164.805159 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -600.229587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.229587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.406741 (E_RNA) where: Base-Base interactions energy: -433.737 where: short stacking energy: -165.360 Base-Backbone interact. energy: -0.004 local terms energy: -166.666339 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -52.625 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -586.043170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.043170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.393111 (E_RNA) where: Base-Base interactions energy: -420.462 where: short stacking energy: -160.582 Base-Backbone interact. energy: -0.293 local terms energy: -165.637919 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -596.548130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.548130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.879372 (E_RNA) where: Base-Base interactions energy: -436.191 where: short stacking energy: -166.053 Base-Backbone interact. energy: -0.001 local terms energy: -160.687565 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -570.977458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.977458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.156506 (E_RNA) where: Base-Base interactions energy: -412.673 where: short stacking energy: -156.682 Base-Backbone interact. energy: -0.123 local terms energy: -158.361133 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -514.889690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.889690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.256078 (E_RNA) where: Base-Base interactions energy: -391.573 where: short stacking energy: -142.264 Base-Backbone interact. energy: 1.024 local terms energy: -124.707120 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -502.353095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.353095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.145348 (E_RNA) where: Base-Base interactions energy: -372.835 where: short stacking energy: -130.907 Base-Backbone interact. energy: -0.293 local terms energy: -132.017500 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -500.635625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.635625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.963277 (E_RNA) where: Base-Base interactions energy: -369.282 where: short stacking energy: -129.898 Base-Backbone interact. energy: -1.494 local terms energy: -133.187195 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 3.328 (S_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: 391 Temperature: 1.300000 Total energy: -497.889967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.889967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.631229 (E_RNA) where: Base-Base interactions energy: -361.448 where: short stacking energy: -132.898 Base-Backbone interact. energy: -0.726 local terms energy: -137.457398 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -40.746 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -438.350107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.350107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.040138 (E_RNA) where: Base-Base interactions energy: -331.324 where: short stacking energy: -109.971 Base-Backbone interact. energy: 4.963 local terms energy: -114.233520 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -27.850 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -609.312521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.312521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.693250 (E_RNA) where: Base-Base interactions energy: -431.992 where: short stacking energy: -164.786 Base-Backbone interact. energy: -0.000 local terms energy: -177.700723 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -52.410 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -599.040920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.040920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.113937 (E_RNA) where: Base-Base interactions energy: -434.798 where: short stacking energy: -164.028 Base-Backbone interact. energy: -0.042 local terms energy: -164.273382 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -589.630245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.630245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.793805 (E_RNA) where: Base-Base interactions energy: -440.393 where: short stacking energy: -169.319 Base-Backbone interact. energy: -0.006 local terms energy: -149.394932 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -580.953157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.953157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.141768 (E_RNA) where: Base-Base interactions energy: -423.704 where: short stacking energy: -164.146 Base-Backbone interact. energy: -0.165 local terms energy: -157.272380 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -575.977159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.977159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.208084 (E_RNA) where: Base-Base interactions energy: -424.969 where: short stacking energy: -158.378 Base-Backbone interact. energy: -0.001 local terms energy: -151.238270 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -518.715395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.715395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.417864 (E_RNA) where: Base-Base interactions energy: -377.831 where: short stacking energy: -138.840 Base-Backbone interact. energy: 1.102 local terms energy: -145.155459 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -506.747117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.747117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.974781 (E_RNA) where: Base-Base interactions energy: -386.353 where: short stacking energy: -143.836 Base-Backbone interact. energy: -0.235 local terms energy: -120.387150 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -38.265 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -503.281195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.281195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.911382 (E_RNA) where: Base-Base interactions energy: -371.129 where: short stacking energy: -135.740 Base-Backbone interact. energy: -0.069 local terms energy: -133.713192 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -489.457433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.457433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.249568 (E_RNA) where: Base-Base interactions energy: -370.505 where: short stacking energy: -140.358 Base-Backbone interact. energy: -0.648 local terms energy: -120.569551 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -452.199203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.199203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.110251 (E_RNA) where: Base-Base interactions energy: -338.220 where: short stacking energy: -114.274 Base-Backbone interact. energy: -0.514 local terms energy: -119.376661 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -34.678 Dist. restrs. and SS energy: 5.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -605.020988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.020988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.184143 (E_RNA) where: Base-Base interactions energy: -448.996 where: short stacking energy: -172.240 Base-Backbone interact. energy: -0.003 local terms energy: -156.184347 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -587.102475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.102475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.490132 (E_RNA) where: Base-Base interactions energy: -427.931 where: short stacking energy: -164.253 Base-Backbone interact. energy: -0.001 local terms energy: -159.557854 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -582.743608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.743608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.081044 (E_RNA) where: Base-Base interactions energy: -420.238 where: short stacking energy: -160.094 Base-Backbone interact. energy: -0.002 local terms energy: -162.841073 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -581.848940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.848940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.014193 (E_RNA) where: Base-Base interactions energy: -424.603 where: short stacking energy: -161.901 Base-Backbone interact. energy: -0.001 local terms energy: -157.410014 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -577.632369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.632369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.017563 (E_RNA) where: Base-Base interactions energy: -418.168 where: short stacking energy: -151.931 Base-Backbone interact. energy: -0.001 local terms energy: -159.848170 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -513.755738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.755738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.142747 (E_RNA) where: Base-Base interactions energy: -370.981 where: short stacking energy: -129.873 Base-Backbone interact. energy: -0.033 local terms energy: -144.128226 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -41.053 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -490.412539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.412539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.686761 (E_RNA) where: Base-Base interactions energy: -358.668 where: short stacking energy: -128.860 Base-Backbone interact. energy: 1.466 local terms energy: -134.484055 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -34.550 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -507.543249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.543249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.448373 (E_RNA) where: Base-Base interactions energy: -391.702 where: short stacking energy: -142.916 Base-Backbone interact. energy: 2.836 local terms energy: -122.264275 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -38.608 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.681 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -482.002159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.002159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.100672 (E_RNA) where: Base-Base interactions energy: -369.979 where: short stacking energy: -140.840 Base-Backbone interact. energy: 4.017 local terms energy: -118.138422 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 2.099 (S_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: 393 Temperature: 1.350000 Total energy: -485.249130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.249130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.298911 (E_RNA) where: Base-Base interactions energy: -375.242 where: short stacking energy: -132.857 Base-Backbone interact. energy: 0.910 local terms energy: -112.658749 where: bonds (distance) C4'-P energy: -11.654 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -604.329801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.329801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.756870 (E_RNA) where: Base-Base interactions energy: -438.622 where: short stacking energy: -165.626 Base-Backbone interact. energy: -0.326 local terms energy: -165.809229 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -591.673581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.673581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.364668 (E_RNA) where: Base-Base interactions energy: -438.129 where: short stacking energy: -171.754 Base-Backbone interact. energy: -0.163 local terms energy: -154.072460 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -587.947450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.947450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.146943 (E_RNA) where: Base-Base interactions energy: -430.977 where: short stacking energy: -160.210 Base-Backbone interact. energy: -0.000 local terms energy: -157.169075 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -581.208477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.208477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.796284 (E_RNA) where: Base-Base interactions energy: -425.719 where: short stacking energy: -168.411 Base-Backbone interact. energy: -0.031 local terms energy: -156.046616 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -585.088700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.088700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.484128 (E_RNA) where: Base-Base interactions energy: -426.938 where: short stacking energy: -165.570 Base-Backbone interact. energy: -0.238 local terms energy: -158.308110 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -514.516264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.516264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.507979 (E_RNA) where: Base-Base interactions energy: -376.731 where: short stacking energy: -144.337 Base-Backbone interact. energy: -0.060 local terms energy: -138.716492 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -478.480903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.480903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.689723 (E_RNA) where: Base-Base interactions energy: -357.738 where: short stacking energy: -127.086 Base-Backbone interact. energy: 2.038 local terms energy: -124.989947 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -34.190 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -501.638955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.638955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.246038 (E_RNA) where: Base-Base interactions energy: -365.158 where: short stacking energy: -130.359 Base-Backbone interact. energy: -0.009 local terms energy: -141.330912 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -503.183831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.183831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.187090 (E_RNA) where: Base-Base interactions energy: -377.726 where: short stacking energy: -143.159 Base-Backbone interact. energy: -0.209 local terms energy: -128.251904 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -37.599 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -472.370723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.370723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.831260 (E_RNA) where: Base-Base interactions energy: -367.658 where: short stacking energy: -139.134 Base-Backbone interact. energy: 1.343 local terms energy: -109.516835 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -13.100 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -34.746 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -609.311703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.311703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.538128 (E_RNA) where: Base-Base interactions energy: -437.269 where: short stacking energy: -164.636 Base-Backbone interact. energy: -0.073 local terms energy: -172.196564 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -602.300065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.300065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.425671 (E_RNA) where: Base-Base interactions energy: -439.280 where: short stacking energy: -167.914 Base-Backbone interact. energy: -0.001 local terms energy: -163.145133 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -590.322320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.322320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.501775 (E_RNA) where: Base-Base interactions energy: -424.503 where: short stacking energy: -162.194 Base-Backbone interact. energy: -0.243 local terms energy: -165.756461 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -586.361950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.361950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.604131 (E_RNA) where: Base-Base interactions energy: -429.132 where: short stacking energy: -163.625 Base-Backbone interact. energy: -0.002 local terms energy: -157.469803 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -564.737286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.737286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.345999 (E_RNA) where: Base-Base interactions energy: -413.159 where: short stacking energy: -155.058 Base-Backbone interact. energy: -0.002 local terms energy: -152.185341 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -515.426457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.426457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.912672 (E_RNA) where: Base-Base interactions energy: -382.905 where: short stacking energy: -136.170 Base-Backbone interact. energy: -0.277 local terms energy: -133.257148 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -36.628 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -486.230653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.230653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.529821 (E_RNA) where: Base-Base interactions energy: -364.664 where: short stacking energy: -127.463 Base-Backbone interact. energy: 1.254 local terms energy: -127.120453 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -31.946 Dist. restrs. and SS energy: 4.299 (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: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -507.757267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.757267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.908057 (E_RNA) where: Base-Base interactions energy: -384.699 where: short stacking energy: -137.604 Base-Backbone interact. energy: 2.318 local terms energy: -126.527159 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -484.703370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.703370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.910557 (E_RNA) where: Base-Base interactions energy: -365.154 where: short stacking energy: -129.003 Base-Backbone interact. energy: -0.312 local terms energy: -122.777361 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -449.267520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.267520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.717567 (E_RNA) where: Base-Base interactions energy: -337.455 where: short stacking energy: -121.342 Base-Backbone interact. energy: -0.556 local terms energy: -114.706469 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -35.180 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -591.518164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.518164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.934132 (E_RNA) where: Base-Base interactions energy: -431.370 where: short stacking energy: -162.527 Base-Backbone interact. energy: -0.025 local terms energy: -160.539418 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -593.192426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.192426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.498273 (E_RNA) where: Base-Base interactions energy: -439.905 where: short stacking energy: -170.669 Base-Backbone interact. energy: -0.000 local terms energy: -153.592799 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -587.094645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.094645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.338061 (E_RNA) where: Base-Base interactions energy: -424.286 where: short stacking energy: -161.659 Base-Backbone interact. energy: -0.003 local terms energy: -163.048913 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -576.256404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.256404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.851907 (E_RNA) where: Base-Base interactions energy: -417.730 where: short stacking energy: -159.800 Base-Backbone interact. energy: -0.124 local terms energy: -158.998149 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -524.825695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.825695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.655167 (E_RNA) where: Base-Base interactions energy: -384.357 where: short stacking energy: -139.524 Base-Backbone interact. energy: -0.153 local terms energy: -141.144808 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -35.693 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -560.739589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.739589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.209424 (E_RNA) where: Base-Base interactions energy: -413.840 where: short stacking energy: -164.678 Base-Backbone interact. energy: -0.004 local terms energy: -147.365714 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -522.158528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.158528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.764942 (E_RNA) where: Base-Base interactions energy: -379.336 where: short stacking energy: -135.580 Base-Backbone interact. energy: -0.175 local terms energy: -145.253610 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -484.786887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.786887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.331364 (E_RNA) where: Base-Base interactions energy: -357.647 where: short stacking energy: -129.095 Base-Backbone interact. energy: 0.118 local terms energy: -133.802686 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -34.789 Dist. restrs. and SS energy: 6.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -492.880836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.880836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.086114 (E_RNA) where: Base-Base interactions energy: -371.891 where: short stacking energy: -132.555 Base-Backbone interact. energy: 2.005 local terms energy: -124.881468 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -415.818990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.818990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.204289 (E_RNA) where: Base-Base interactions energy: -306.101 where: short stacking energy: -105.998 Base-Backbone interact. energy: -0.417 local terms energy: -119.686193 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -29.162 Dist. restrs. and SS energy: 10.385 (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: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -599.904009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.904009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.243944 (E_RNA) where: Base-Base interactions energy: -433.952 where: short stacking energy: -164.565 Base-Backbone interact. energy: -0.014 local terms energy: -166.277075 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -597.198856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.198856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.515508 (E_RNA) where: Base-Base interactions energy: -431.080 where: short stacking energy: -166.754 Base-Backbone interact. energy: -0.014 local terms energy: -166.421356 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -594.364719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.364719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.493070 (E_RNA) where: Base-Base interactions energy: -429.432 where: short stacking energy: -166.520 Base-Backbone interact. energy: -0.002 local terms energy: -165.059724 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -590.258583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.258583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.988388 (E_RNA) where: Base-Base interactions energy: -433.896 where: short stacking energy: -170.464 Base-Backbone interact. energy: -0.000 local terms energy: -157.257163 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -535.455726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.455726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.750246 (E_RNA) where: Base-Base interactions energy: -393.509 where: short stacking energy: -145.625 Base-Backbone interact. energy: -0.282 local terms energy: -142.959692 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -566.472787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.472787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.862656 (E_RNA) where: Base-Base interactions energy: -412.892 where: short stacking energy: -159.728 Base-Backbone interact. energy: 0.067 local terms energy: -154.037487 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -505.906647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.906647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.790451 (E_RNA) where: Base-Base interactions energy: -374.487 where: short stacking energy: -137.914 Base-Backbone interact. energy: 0.127 local terms energy: -133.429625 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -498.162557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.162557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.791127 (E_RNA) where: Base-Base interactions energy: -370.815 where: short stacking energy: -143.290 Base-Backbone interact. energy: -1.497 local terms energy: -129.869420 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -40.007 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -448.764490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.764490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.301873 (E_RNA) where: Base-Base interactions energy: -323.721 where: short stacking energy: -115.302 Base-Backbone interact. energy: -0.690 local terms energy: -127.891365 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -29.167 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -455.551979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.551979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.607465 (E_RNA) where: Base-Base interactions energy: -347.173 where: short stacking energy: -128.303 Base-Backbone interact. energy: 0.763 local terms energy: -116.196845 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: 7.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -604.580718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.580718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.693377 (E_RNA) where: Base-Base interactions energy: -429.216 where: short stacking energy: -162.121 Base-Backbone interact. energy: -0.003 local terms energy: -175.473802 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -35.236 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -596.898559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.898559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.124351 (E_RNA) where: Base-Base interactions energy: -436.908 where: short stacking energy: -167.804 Base-Backbone interact. energy: -0.003 local terms energy: -160.713720 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -52.442 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -592.169470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.169470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.489450 (E_RNA) where: Base-Base interactions energy: -432.498 where: short stacking energy: -163.812 Base-Backbone interact. energy: -0.001 local terms energy: -160.223760 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -582.496314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.496314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.794230 (E_RNA) where: Base-Base interactions energy: -423.523 where: short stacking energy: -161.092 Base-Backbone interact. energy: -0.001 local terms energy: -159.270894 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -575.609527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.609527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.061344 (E_RNA) where: Base-Base interactions energy: -420.889 where: short stacking energy: -161.730 Base-Backbone interact. energy: -0.024 local terms energy: -155.956213 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -514.060019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.060019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.227687 (E_RNA) where: Base-Base interactions energy: -377.463 where: short stacking energy: -133.872 Base-Backbone interact. energy: -0.103 local terms energy: -138.661107 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -526.416477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.416477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.014208 (E_RNA) where: Base-Base interactions energy: -390.505 where: short stacking energy: -142.547 Base-Backbone interact. energy: 2.488 local terms energy: -140.453348 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -491.100021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.100021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.121215 (E_RNA) where: Base-Base interactions energy: -370.222 where: short stacking energy: -136.168 Base-Backbone interact. energy: 1.835 local terms energy: -125.733428 where: bonds (distance) C4'-P energy: -11.683 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -36.359 Dist. restrs. and SS energy: 3.021 (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: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -497.096504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.096504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.566649 (E_RNA) where: Base-Base interactions energy: -381.720 where: short stacking energy: -133.517 Base-Backbone interact. energy: -0.201 local terms energy: -115.645715 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -429.610855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.610855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.620797 (E_RNA) where: Base-Base interactions energy: -324.636 where: short stacking energy: -123.920 Base-Backbone interact. energy: -0.334 local terms energy: -111.650701 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -35.032 Dist. restrs. and SS energy: 7.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -592.994921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.994921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.268726 (E_RNA) where: Base-Base interactions energy: -446.003 where: short stacking energy: -170.067 Base-Backbone interact. energy: -0.004 local terms energy: -147.261399 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -596.505209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.505209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.698437 (E_RNA) where: Base-Base interactions energy: -432.249 where: short stacking energy: -165.262 Base-Backbone interact. energy: -0.003 local terms energy: -164.447124 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -37.028 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -52.517 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -581.810707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.810707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.329238 (E_RNA) where: Base-Base interactions energy: -427.395 where: short stacking energy: -161.097 Base-Backbone interact. energy: -0.242 local terms energy: -154.693000 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -577.410181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.410181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.291034 (E_RNA) where: Base-Base interactions energy: -427.650 where: short stacking energy: -166.504 Base-Backbone interact. energy: -0.003 local terms energy: -150.638035 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -569.682896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.682896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.951625 (E_RNA) where: Base-Base interactions energy: -413.912 where: short stacking energy: -153.877 Base-Backbone interact. energy: -0.003 local terms energy: -156.036868 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -526.167875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.167875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.382072 (E_RNA) where: Base-Base interactions energy: -380.071 where: short stacking energy: -142.213 Base-Backbone interact. energy: -1.075 local terms energy: -147.235640 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -513.015980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.015980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.464452 (E_RNA) where: Base-Base interactions energy: -370.969 where: short stacking energy: -141.001 Base-Backbone interact. energy: 0.357 local terms energy: -145.852636 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 3.448 (S_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: 399 Temperature: 1.250000 Total energy: -490.212454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.212454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.328564 (E_RNA) where: Base-Base interactions energy: -370.251 where: short stacking energy: -129.642 Base-Backbone interact. energy: 1.023 local terms energy: -126.100382 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -35.971 Dist. restrs. and SS energy: 5.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -488.027724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.027724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.480987 (E_RNA) where: Base-Base interactions energy: -366.495 where: short stacking energy: -129.079 Base-Backbone interact. energy: -0.376 local terms energy: -121.610409 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -444.436649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.436649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.517833 (E_RNA) where: Base-Base interactions energy: -329.280 where: short stacking energy: -120.017 Base-Backbone interact. energy: -0.144 local terms energy: -117.094249 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -33.600 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -597.718682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.718682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.063181 (E_RNA) where: Base-Base interactions energy: -430.141 where: short stacking energy: -163.669 Base-Backbone interact. energy: -0.000 local terms energy: -168.238138 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -588.242360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.242360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.536839 (E_RNA) where: Base-Base interactions energy: -432.466 where: short stacking energy: -165.483 Base-Backbone interact. energy: -0.005 local terms energy: -156.065275 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -596.480025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.480025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.695094 (E_RNA) where: Base-Base interactions energy: -444.135 where: short stacking energy: -170.571 Base-Backbone interact. energy: -0.239 local terms energy: -152.321562 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -584.282273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.282273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.731875 (E_RNA) where: Base-Base interactions energy: -427.525 where: short stacking energy: -161.683 Base-Backbone interact. energy: -0.156 local terms energy: -157.050549 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -573.471277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.471277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.673230 (E_RNA) where: Base-Base interactions energy: -421.597 where: short stacking energy: -161.986 Base-Backbone interact. energy: -0.007 local terms energy: -152.069492 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -521.184013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.184013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.306823 (E_RNA) where: Base-Base interactions energy: -383.457 where: short stacking energy: -140.579 Base-Backbone interact. energy: -0.136 local terms energy: -138.714010 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -490.603368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.603368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.983926 (E_RNA) where: Base-Base interactions energy: -376.920 where: short stacking energy: -130.647 Base-Backbone interact. energy: -0.985 local terms energy: -115.079135 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -32.020 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -482.523798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.523798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.385497 (E_RNA) where: Base-Base interactions energy: -359.835 where: short stacking energy: -130.356 Base-Backbone interact. energy: -1.327 local terms energy: -123.222719 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -478.921302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.921302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.961823 (E_RNA) where: Base-Base interactions energy: -364.767 where: short stacking energy: -133.867 Base-Backbone interact. energy: -0.197 local terms energy: -115.997851 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 2.041 (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: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -442.488587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.488587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.296323 (E_RNA) where: Base-Base interactions energy: -336.079 where: short stacking energy: -118.655 Base-Backbone interact. energy: 0.019 local terms energy: -113.235792 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -28.859 Dist. restrs. and SS energy: 6.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -604.593144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.593144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.738459 (E_RNA) where: Base-Base interactions energy: -437.714 where: short stacking energy: -170.598 Base-Backbone interact. energy: -0.007 local terms energy: -167.115450 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -51.973 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -585.002054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.002054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.787942 (E_RNA) where: Base-Base interactions energy: -428.963 where: short stacking energy: -164.633 Base-Backbone interact. energy: -0.446 local terms energy: -156.379805 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -590.091700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.091700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.368743 (E_RNA) where: Base-Base interactions energy: -429.019 where: short stacking energy: -164.348 Base-Backbone interact. energy: -0.078 local terms energy: -161.271501 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -584.067393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.067393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.345397 (E_RNA) where: Base-Base interactions energy: -430.353 where: short stacking energy: -160.080 Base-Backbone interact. energy: -0.000 local terms energy: -153.992447 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -576.693949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.693949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.971098 (E_RNA) where: Base-Base interactions energy: -418.033 where: short stacking energy: -158.903 Base-Backbone interact. energy: -0.000 local terms energy: -158.937359 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -516.462964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.462964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.047780 (E_RNA) where: Base-Base interactions energy: -389.599 where: short stacking energy: -147.827 Base-Backbone interact. energy: 0.227 local terms energy: -127.675384 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -508.087470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.087470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.462396 (E_RNA) where: Base-Base interactions energy: -374.878 where: short stacking energy: -129.774 Base-Backbone interact. energy: 3.406 local terms energy: -138.990905 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -499.123449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.123449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.170206 (E_RNA) where: Base-Base interactions energy: -380.282 where: short stacking energy: -143.560 Base-Backbone interact. energy: -0.003 local terms energy: -119.884443 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -467.745513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.745513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.613396 (E_RNA) where: Base-Base interactions energy: -360.977 where: short stacking energy: -129.673 Base-Backbone interact. energy: -1.486 local terms energy: -109.150551 where: bonds (distance) C4'-P energy: -12.030 bonds (distance) P-C4' energy: -13.932 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -441.529948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.529948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.410623 (E_RNA) where: Base-Base interactions energy: -337.344 where: short stacking energy: -125.689 Base-Backbone interact. energy: -0.436 local terms energy: -111.630363 where: bonds (distance) C4'-P energy: -9.682 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -31.004 Dist. restrs. and SS energy: 7.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -601.439097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.439097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.580003 (E_RNA) where: Base-Base interactions energy: -445.194 where: short stacking energy: -174.536 Base-Backbone interact. energy: -0.001 local terms energy: -156.737952 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -592.362691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.362691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.611054 (E_RNA) where: Base-Base interactions energy: -433.798 where: short stacking energy: -163.622 Base-Backbone interact. energy: -0.575 local terms energy: -158.237918 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -586.106389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.106389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.434880 (E_RNA) where: Base-Base interactions energy: -423.736 where: short stacking energy: -158.697 Base-Backbone interact. energy: -0.047 local terms energy: -164.272565 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.620 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -586.053545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.053545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.346406 (E_RNA) where: Base-Base interactions energy: -425.998 where: short stacking energy: -161.158 Base-Backbone interact. energy: -0.000 local terms energy: -160.654828 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -580.517858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.517858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.637521 (E_RNA) where: Base-Base interactions energy: -423.647 where: short stacking energy: -157.870 Base-Backbone interact. energy: -0.023 local terms energy: -156.966713 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -518.753813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.753813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.625514 (E_RNA) where: Base-Base interactions energy: -380.218 where: short stacking energy: -140.284 Base-Backbone interact. energy: -1.129 local terms energy: -140.277804 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -512.471414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.471414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.470355 (E_RNA) where: Base-Base interactions energy: -375.237 where: short stacking energy: -134.430 Base-Backbone interact. energy: -0.909 local terms energy: -137.323568 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -41.781 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -533.103073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.103073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.313884 (E_RNA) where: Base-Base interactions energy: -396.357 where: short stacking energy: -154.811 Base-Backbone interact. energy: -0.010 local terms energy: -136.946602 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -45.145 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -489.976236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.976236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.314750 (E_RNA) where: Base-Base interactions energy: -357.256 where: short stacking energy: -127.968 Base-Backbone interact. energy: -1.153 local terms energy: -133.905685 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -36.139 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -426.712242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.712242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.607770 (E_RNA) where: Base-Base interactions energy: -306.379 where: short stacking energy: -113.747 Base-Backbone interact. energy: -1.922 local terms energy: -128.390756 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -31.943 Dist. restrs. and SS energy: 9.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -594.379321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.379321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.547635 (E_RNA) where: Base-Base interactions energy: -430.651 where: short stacking energy: -163.355 Base-Backbone interact. energy: -0.083 local terms energy: -163.813587 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -593.650596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.650596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.988289 (E_RNA) where: Base-Base interactions energy: -428.920 where: short stacking energy: -164.359 Base-Backbone interact. energy: -0.006 local terms energy: -165.061870 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -585.216409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.216409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.619669 (E_RNA) where: Base-Base interactions energy: -428.322 where: short stacking energy: -161.257 Base-Backbone interact. energy: -0.001 local terms energy: -157.296385 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -590.812140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.812140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.940114 (E_RNA) where: Base-Base interactions energy: -425.031 where: short stacking energy: -160.195 Base-Backbone interact. energy: -0.575 local terms energy: -165.334315 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -577.758216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.758216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.046761 (E_RNA) where: Base-Base interactions energy: -422.107 where: short stacking energy: -161.889 Base-Backbone interact. energy: -0.001 local terms energy: -155.938181 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -512.939556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.939556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.592867 (E_RNA) where: Base-Base interactions energy: -377.471 where: short stacking energy: -131.708 Base-Backbone interact. energy: 1.210 local terms energy: -139.331649 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -523.819746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.819746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.563695 (E_RNA) where: Base-Base interactions energy: -392.978 where: short stacking energy: -140.745 Base-Backbone interact. energy: -0.222 local terms energy: -132.363095 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -535.023727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.023727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.512101 (E_RNA) where: Base-Base interactions energy: -399.189 where: short stacking energy: -147.731 Base-Backbone interact. energy: -0.003 local terms energy: -136.320360 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -473.093934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.093934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.717314 (E_RNA) where: Base-Base interactions energy: -354.184 where: short stacking energy: -129.702 Base-Backbone interact. energy: -0.166 local terms energy: -123.367231 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -35.217 Dist. restrs. and SS energy: 4.623 (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: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -426.765269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.765269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.528011 (E_RNA) where: Base-Base interactions energy: -321.937 where: short stacking energy: -120.111 Base-Backbone interact. energy: -0.554 local terms energy: -114.036654 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -29.230 Dist. restrs. and SS energy: 9.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -599.378174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.378174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.420223 (E_RNA) where: Base-Base interactions energy: -442.982 where: short stacking energy: -169.292 Base-Backbone interact. energy: -0.000 local terms energy: -157.263522 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -595.824050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.824050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.068733 (E_RNA) where: Base-Base interactions energy: -433.507 where: short stacking energy: -164.721 Base-Backbone interact. energy: -0.001 local terms energy: -162.560352 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -600.394616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.394616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.667472 (E_RNA) where: Base-Base interactions energy: -432.015 where: short stacking energy: -165.427 Base-Backbone interact. energy: -0.001 local terms energy: -168.651410 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -586.659113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.659113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.632127 (E_RNA) where: Base-Base interactions energy: -428.351 where: short stacking energy: -163.545 Base-Backbone interact. energy: -0.007 local terms energy: -159.274013 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -578.303080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.303080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.652174 (E_RNA) where: Base-Base interactions energy: -426.582 where: short stacking energy: -169.056 Base-Backbone interact. energy: -0.010 local terms energy: -152.059652 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -520.386914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.386914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.472519 (E_RNA) where: Base-Base interactions energy: -379.575 where: short stacking energy: -148.952 Base-Backbone interact. energy: -0.830 local terms energy: -142.067074 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -549.009129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.009129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.279693 (E_RNA) where: Base-Base interactions energy: -408.152 where: short stacking energy: -147.720 Base-Backbone interact. energy: -0.416 local terms energy: -140.711755 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -520.340182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.340182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.119094 (E_RNA) where: Base-Base interactions energy: -388.402 where: short stacking energy: -141.256 Base-Backbone interact. energy: 1.240 local terms energy: -133.956981 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -35.137 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -441.143529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.143529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.530010 (E_RNA) where: Base-Base interactions energy: -328.034 where: short stacking energy: -122.551 Base-Backbone interact. energy: 0.108 local terms energy: -120.603785 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -4.255 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 7.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -482.841508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.841508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.700272 (E_RNA) where: Base-Base interactions energy: -366.798 where: short stacking energy: -133.520 Base-Backbone interact. energy: -0.034 local terms energy: -116.868216 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -36.547 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -599.737696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.737696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.050422 (E_RNA) where: Base-Base interactions energy: -439.623 where: short stacking energy: -165.909 Base-Backbone interact. energy: -0.042 local terms energy: -160.471569 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -591.898395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.898395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.179340 (E_RNA) where: Base-Base interactions energy: -428.185 where: short stacking energy: -165.927 Base-Backbone interact. energy: -0.002 local terms energy: -164.373315 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -587.355949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.355949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.175928 (E_RNA) where: Base-Base interactions energy: -437.261 where: short stacking energy: -165.174 Base-Backbone interact. energy: -0.589 local terms energy: -150.326409 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -587.696258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.696258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.954329 (E_RNA) where: Base-Base interactions energy: -427.490 where: short stacking energy: -162.545 Base-Backbone interact. energy: -0.575 local terms energy: -159.888576 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -584.800084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.800084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.223322 (E_RNA) where: Base-Base interactions energy: -415.170 where: short stacking energy: -158.026 Base-Backbone interact. energy: -0.005 local terms energy: -170.123405 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -562.001383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.001383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.537276 (E_RNA) where: Base-Base interactions energy: -408.054 where: short stacking energy: -156.290 Base-Backbone interact. energy: -0.002 local terms energy: -154.480760 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -518.839053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.839053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.456900 (E_RNA) where: Base-Base interactions energy: -382.210 where: short stacking energy: -141.870 Base-Backbone interact. energy: 0.935 local terms energy: -140.182231 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -496.686124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.686124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.255624 (E_RNA) where: Base-Base interactions energy: -368.326 where: short stacking energy: -130.689 Base-Backbone interact. energy: -0.065 local terms energy: -129.864769 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -41.260 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -416.776269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.776269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.803714 (E_RNA) where: Base-Base interactions energy: -320.695 where: short stacking energy: -113.789 Base-Backbone interact. energy: 0.469 local terms energy: -103.576907 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -23.963 Dist. restrs. and SS energy: 7.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -461.915966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.915966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.885907 (E_RNA) where: Base-Base interactions energy: -346.518 where: short stacking energy: -132.420 Base-Backbone interact. energy: -0.232 local terms energy: -119.136178 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -37.690 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -603.741399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.741399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.023943 (E_RNA) where: Base-Base interactions energy: -439.092 where: short stacking energy: -164.813 Base-Backbone interact. energy: -0.002 local terms energy: -165.237500 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -593.951059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.951059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.026193 (E_RNA) where: Base-Base interactions energy: -432.988 where: short stacking energy: -163.227 Base-Backbone interact. energy: -0.257 local terms energy: -160.781185 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -586.944481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.944481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.112524 (E_RNA) where: Base-Base interactions energy: -433.698 where: short stacking energy: -164.683 Base-Backbone interact. energy: -0.001 local terms energy: -153.413097 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -581.505207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.505207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.066190 (E_RNA) where: Base-Base interactions energy: -421.461 where: short stacking energy: -160.383 Base-Backbone interact. energy: -0.001 local terms energy: -160.604379 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -574.534856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.534856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.667151 (E_RNA) where: Base-Base interactions energy: -432.582 where: short stacking energy: -165.514 Base-Backbone interact. energy: -0.003 local terms energy: -142.081644 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -567.995220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.995220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.522843 (E_RNA) where: Base-Base interactions energy: -418.757 where: short stacking energy: -157.836 Base-Backbone interact. energy: -0.042 local terms energy: -151.736620 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.013 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -499.135170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.135170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.772003 (E_RNA) where: Base-Base interactions energy: -367.747 where: short stacking energy: -131.445 Base-Backbone interact. energy: -0.208 local terms energy: -133.817415 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -35.135 Dist. restrs. and SS energy: 2.637 (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: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -515.484835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.484835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.546754 (E_RNA) where: Base-Base interactions energy: -383.737 where: short stacking energy: -148.004 Base-Backbone interact. energy: -0.082 local terms energy: -134.727730 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -428.658391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.658391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.114170 (E_RNA) where: Base-Base interactions energy: -335.615 where: short stacking energy: -115.620 Base-Backbone interact. energy: 1.608 local terms energy: -103.107030 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -31.348 Dist. restrs. and SS energy: 8.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -452.451950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.451950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.625738 (E_RNA) where: Base-Base interactions energy: -331.440 where: short stacking energy: -119.530 Base-Backbone interact. energy: 1.774 local terms energy: -126.960397 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -40.712 Dist. restrs. and SS energy: 4.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -602.444000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.444000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.684999 (E_RNA) where: Base-Base interactions energy: -434.795 where: short stacking energy: -166.176 Base-Backbone interact. energy: -0.014 local terms energy: -167.876270 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -52.739 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -599.772065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.772065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.903313 (E_RNA) where: Base-Base interactions energy: -441.898 where: short stacking energy: -167.939 Base-Backbone interact. energy: -0.002 local terms energy: -158.004070 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -579.828669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.828669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.468335 (E_RNA) where: Base-Base interactions energy: -424.018 where: short stacking energy: -162.885 Base-Backbone interact. energy: -0.005 local terms energy: -156.668821 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -572.292446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.292446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.817334 (E_RNA) where: Base-Base interactions energy: -416.107 where: short stacking energy: -165.322 Base-Backbone interact. energy: -0.003 local terms energy: -156.706634 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -575.748731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.748731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.829001 (E_RNA) where: Base-Base interactions energy: -423.780 where: short stacking energy: -162.265 Base-Backbone interact. energy: -0.004 local terms energy: -152.044710 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -568.329251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.329251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.597696 (E_RNA) where: Base-Base interactions energy: -429.049 where: short stacking energy: -162.351 Base-Backbone interact. energy: -0.002 local terms energy: -139.547162 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -504.815189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.815189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.959612 (E_RNA) where: Base-Base interactions energy: -373.683 where: short stacking energy: -138.902 Base-Backbone interact. energy: 0.189 local terms energy: -135.465387 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -517.017221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.017221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.066002 (E_RNA) where: Base-Base interactions energy: -394.227 where: short stacking energy: -150.437 Base-Backbone interact. energy: 1.058 local terms energy: -128.897291 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: 5.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -431.377785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.377785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.627722 (E_RNA) where: Base-Base interactions energy: -315.815 where: short stacking energy: -106.549 Base-Backbone interact. energy: -0.802 local terms energy: -123.010743 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -31.636 Dist. restrs. and SS energy: 8.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -465.490038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.490038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.016768 (E_RNA) where: Base-Base interactions energy: -350.754 where: short stacking energy: -130.397 Base-Backbone interact. energy: 2.985 local terms energy: -120.247981 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -597.904316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.904316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.982865 (E_RNA) where: Base-Base interactions energy: -439.753 where: short stacking energy: -171.930 Base-Backbone interact. energy: -0.001 local terms energy: -158.229211 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -600.743194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.743194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.945056 (E_RNA) where: Base-Base interactions energy: -439.240 where: short stacking energy: -172.953 Base-Backbone interact. energy: -0.046 local terms energy: -161.659134 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -569.287617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.287617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.384270 (E_RNA) where: Base-Base interactions energy: -416.470 where: short stacking energy: -155.511 Base-Backbone interact. energy: -0.041 local terms energy: -152.872888 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -585.633355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.633355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.899754 (E_RNA) where: Base-Base interactions energy: -428.021 where: short stacking energy: -158.038 Base-Backbone interact. energy: -0.006 local terms energy: -157.872915 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -573.971311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.971311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.205673 (E_RNA) where: Base-Base interactions energy: -419.391 where: short stacking energy: -163.986 Base-Backbone interact. energy: -0.005 local terms energy: -154.809207 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -576.628771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.628771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.781752 (E_RNA) where: Base-Base interactions energy: -422.233 where: short stacking energy: -163.576 Base-Backbone interact. energy: -0.003 local terms energy: -154.546105 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -506.800290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.800290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.168033 (E_RNA) where: Base-Base interactions energy: -365.694 where: short stacking energy: -131.539 Base-Backbone interact. energy: 0.613 local terms energy: -143.087689 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -39.469 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -510.256043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.256043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.623054 (E_RNA) where: Base-Base interactions energy: -370.388 where: short stacking energy: -143.042 Base-Backbone interact. energy: -0.426 local terms energy: -144.808776 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 5.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -462.363943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.363943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.626619 (E_RNA) where: Base-Base interactions energy: -339.261 where: short stacking energy: -122.396 Base-Backbone interact. energy: 0.328 local terms energy: -129.693104 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 6.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -413.181210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.181210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.173169 (E_RNA) where: Base-Base interactions energy: -317.254 where: short stacking energy: -111.984 Base-Backbone interact. energy: -1.268 local terms energy: -102.650781 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -27.560 Dist. restrs. and SS energy: 7.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -605.061729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.061729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.221278 (E_RNA) where: Base-Base interactions energy: -441.131 where: short stacking energy: -173.065 Base-Backbone interact. energy: -0.238 local terms energy: -163.851595 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -598.718800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.718800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.426142 (E_RNA) where: Base-Base interactions energy: -434.962 where: short stacking energy: -163.794 Base-Backbone interact. energy: -0.453 local terms energy: -164.219210 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -52.829 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -587.031456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.031456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.373730 (E_RNA) where: Base-Base interactions energy: -426.880 where: short stacking energy: -160.995 Base-Backbone interact. energy: -0.001 local terms energy: -160.493074 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -582.319601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.319601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.654539 (E_RNA) where: Base-Base interactions energy: -426.070 where: short stacking energy: -163.445 Base-Backbone interact. energy: -0.004 local terms energy: -157.634443 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -566.884203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.884203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.262928 (E_RNA) where: Base-Base interactions energy: -421.245 where: short stacking energy: -162.075 Base-Backbone interact. energy: -0.163 local terms energy: -145.854779 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -573.040582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.040582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.887556 (E_RNA) where: Base-Base interactions energy: -423.174 where: short stacking energy: -168.562 Base-Backbone interact. energy: -0.007 local terms energy: -150.705837 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -511.049972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.049972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.940773 (E_RNA) where: Base-Base interactions energy: -395.750 where: short stacking energy: -141.928 Base-Backbone interact. energy: 2.911 local terms energy: -121.101045 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -34.122 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -499.895887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.895887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.593443 (E_RNA) where: Base-Base interactions energy: -371.945 where: short stacking energy: -133.735 Base-Backbone interact. energy: 0.324 local terms energy: -129.207131 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -33.118 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -474.128020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.128020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.787383 (E_RNA) where: Base-Base interactions energy: -341.792 where: short stacking energy: -116.707 Base-Backbone interact. energy: 3.682 local terms energy: -142.678072 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 6.659 (S_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: 409 Temperature: 1.350000 Total energy: -415.716251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.716251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.428312 (E_RNA) where: Base-Base interactions energy: -315.453 where: short stacking energy: -107.753 Base-Backbone interact. energy: -0.968 local terms energy: -111.007564 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -27.954 Dist. restrs. and SS energy: 11.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -600.444400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.444400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.791109 (E_RNA) where: Base-Base interactions energy: -434.037 where: short stacking energy: -167.884 Base-Backbone interact. energy: -0.000 local terms energy: -166.753266 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -603.871122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.871122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.055027 (E_RNA) where: Base-Base interactions energy: -435.859 where: short stacking energy: -167.372 Base-Backbone interact. energy: -0.042 local terms energy: -168.154322 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -52.529 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -587.748022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.748022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.209090 (E_RNA) where: Base-Base interactions energy: -425.224 where: short stacking energy: -163.422 Base-Backbone interact. energy: -0.371 local terms energy: -162.656034 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -575.080365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.080365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.280677 (E_RNA) where: Base-Base interactions energy: -426.506 where: short stacking energy: -164.850 Base-Backbone interact. energy: -0.002 local terms energy: -148.772065 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -580.087025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.087025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.531334 (E_RNA) where: Base-Base interactions energy: -431.256 where: short stacking energy: -162.080 Base-Backbone interact. energy: -0.002 local terms energy: -149.273527 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -565.373000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.373000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.914417 (E_RNA) where: Base-Base interactions energy: -410.602 where: short stacking energy: -154.695 Base-Backbone interact. energy: -0.001 local terms energy: -155.311321 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -503.644014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.644014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.361101 (E_RNA) where: Base-Base interactions energy: -369.207 where: short stacking energy: -132.891 Base-Backbone interact. energy: -0.899 local terms energy: -136.254964 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -497.404127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.404127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.455791 (E_RNA) where: Base-Base interactions energy: -367.747 where: short stacking energy: -128.248 Base-Backbone interact. energy: -0.252 local terms energy: -131.681419 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -35.668 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -476.533122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.533122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.237061 (E_RNA) where: Base-Base interactions energy: -354.377 where: short stacking energy: -125.930 Base-Backbone interact. energy: -0.135 local terms energy: -125.724891 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -30.763 Dist. restrs. and SS energy: 3.704 (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: 410 Temperature: 1.350000 Total energy: -392.111403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.111403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.948515 (E_RNA) where: Base-Base interactions energy: -302.833 where: short stacking energy: -107.735 Base-Backbone interact. energy: -0.429 local terms energy: -96.686463 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -23.482 Dist. restrs. and SS energy: 7.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -601.186694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.186694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.341017 (E_RNA) where: Base-Base interactions energy: -449.348 where: short stacking energy: -170.844 Base-Backbone interact. energy: -0.002 local terms energy: -151.991119 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -592.791125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.791125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.174498 (E_RNA) where: Base-Base interactions energy: -433.508 where: short stacking energy: -164.614 Base-Backbone interact. energy: -0.002 local terms energy: -159.664553 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -598.545648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.545648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.644603 (E_RNA) where: Base-Base interactions energy: -437.475 where: short stacking energy: -166.413 Base-Backbone interact. energy: -0.009 local terms energy: -161.296558 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -579.805523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.805523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.241137 (E_RNA) where: Base-Base interactions energy: -424.557 where: short stacking energy: -164.976 Base-Backbone interact. energy: -0.042 local terms energy: -155.642857 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -574.402883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.402883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.711955 (E_RNA) where: Base-Base interactions energy: -421.035 where: short stacking energy: -160.859 Base-Backbone interact. energy: -0.001 local terms energy: -153.675614 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -578.997843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.997843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.701675 (E_RNA) where: Base-Base interactions energy: -416.578 where: short stacking energy: -153.927 Base-Backbone interact. energy: 0.984 local terms energy: -164.107290 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -506.890419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.890419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.651161 (E_RNA) where: Base-Base interactions energy: -369.885 where: short stacking energy: -136.003 Base-Backbone interact. energy: 1.041 local terms energy: -143.807199 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -35.537 Dist. restrs. and SS energy: 5.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -508.372457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.372457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.088559 (E_RNA) where: Base-Base interactions energy: -370.707 where: short stacking energy: -136.048 Base-Backbone interact. energy: -0.471 local terms energy: -138.194111 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -472.588655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.588655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.868180 (E_RNA) where: Base-Base interactions energy: -353.471 where: short stacking energy: -120.846 Base-Backbone interact. energy: 0.827 local terms energy: -122.223516 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -33.166 Dist. restrs. and SS energy: 2.280 (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: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -478.932429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.932429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.521721 (E_RNA) where: Base-Base interactions energy: -358.610 where: short stacking energy: -125.702 Base-Backbone interact. energy: -0.517 local terms energy: -123.394105 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -31.317 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -607.201715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.201715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.315351 (E_RNA) where: Base-Base interactions energy: -438.151 where: short stacking energy: -166.935 Base-Backbone interact. energy: -0.000 local terms energy: -169.164341 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -594.179274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.179274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.483767 (E_RNA) where: Base-Base interactions energy: -433.536 where: short stacking energy: -165.228 Base-Backbone interact. energy: -0.001 local terms energy: -160.946296 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -52.307 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -588.322118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.322118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.599004 (E_RNA) where: Base-Base interactions energy: -434.201 where: short stacking energy: -166.531 Base-Backbone interact. energy: -0.001 local terms energy: -154.397225 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -579.731514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.731514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.919690 (E_RNA) where: Base-Base interactions energy: -424.007 where: short stacking energy: -159.897 Base-Backbone interact. energy: -0.002 local terms energy: -156.302351 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -572.731734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.731734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.490555 (E_RNA) where: Base-Base interactions energy: -411.501 where: short stacking energy: -157.502 Base-Backbone interact. energy: -1.027 local terms energy: -160.962517 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -567.155344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.155344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.357940 (E_RNA) where: Base-Base interactions energy: -408.372 where: short stacking energy: -156.544 Base-Backbone interact. energy: -0.004 local terms energy: -158.981842 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -499.379183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.379183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.647128 (E_RNA) where: Base-Base interactions energy: -365.273 where: short stacking energy: -136.993 Base-Backbone interact. energy: -0.336 local terms energy: -138.038973 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: 4.268 (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: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -496.728323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.728323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.608481 (E_RNA) where: Base-Base interactions energy: -367.976 where: short stacking energy: -129.617 Base-Backbone interact. energy: -1.009 local terms energy: -128.623365 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -493.617920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.617920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.537176 (E_RNA) where: Base-Base interactions energy: -371.901 where: short stacking energy: -131.952 Base-Backbone interact. energy: 2.809 local terms energy: -126.445079 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -14.263 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -455.911147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.911147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.154292 (E_RNA) where: Base-Base interactions energy: -339.024 where: short stacking energy: -115.015 Base-Backbone interact. energy: -0.573 local terms energy: -119.557500 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -33.977 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -606.297798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.297798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.494566 (E_RNA) where: Base-Base interactions energy: -440.241 where: short stacking energy: -169.795 Base-Backbone interact. energy: -0.001 local terms energy: -166.252287 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -604.062909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.062909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.251139 (E_RNA) where: Base-Base interactions energy: -437.076 where: short stacking energy: -165.147 Base-Backbone interact. energy: -0.044 local terms energy: -167.131604 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -593.535796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.535796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.760275 (E_RNA) where: Base-Base interactions energy: -430.095 where: short stacking energy: -165.157 Base-Backbone interact. energy: -0.041 local terms energy: -163.624346 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -570.650705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.650705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.874365 (E_RNA) where: Base-Base interactions energy: -422.282 where: short stacking energy: -161.703 Base-Backbone interact. energy: -0.002 local terms energy: -149.904899 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -582.747283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.747283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.423993 (E_RNA) where: Base-Base interactions energy: -422.208 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.002 local terms energy: -161.214604 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -573.335574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.335574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.406020 (E_RNA) where: Base-Base interactions energy: -428.783 where: short stacking energy: -161.630 Base-Backbone interact. energy: -0.292 local terms energy: -144.331635 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -519.007027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.007027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.708242 (E_RNA) where: Base-Base interactions energy: -392.359 where: short stacking energy: -139.577 Base-Backbone interact. energy: -0.963 local terms energy: -127.385612 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -494.439476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.439476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.261633 (E_RNA) where: Base-Base interactions energy: -372.480 where: short stacking energy: -142.230 Base-Backbone interact. energy: -0.272 local terms energy: -123.509596 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -36.761 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -485.952418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.952418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.870695 (E_RNA) where: Base-Base interactions energy: -362.245 where: short stacking energy: -127.530 Base-Backbone interact. energy: 0.978 local terms energy: -126.603567 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -35.641 Dist. restrs. and SS energy: 1.918 (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: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -455.014816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.014816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.161095 (E_RNA) where: Base-Base interactions energy: -343.565 where: short stacking energy: -128.231 Base-Backbone interact. energy: -1.671 local terms energy: -116.925567 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 7.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -605.479831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.479831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.728001 (E_RNA) where: Base-Base interactions energy: -439.926 where: short stacking energy: -166.558 Base-Backbone interact. energy: -0.001 local terms energy: -165.801602 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -596.102256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.102256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.423278 (E_RNA) where: Base-Base interactions energy: -434.832 where: short stacking energy: -165.327 Base-Backbone interact. energy: -0.290 local terms energy: -161.300559 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -585.887169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.887169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.277897 (E_RNA) where: Base-Base interactions energy: -432.848 where: short stacking energy: -160.865 Base-Backbone interact. energy: -0.047 local terms energy: -153.382998 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -578.485297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.485297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.096042 (E_RNA) where: Base-Base interactions energy: -417.769 where: short stacking energy: -156.819 Base-Backbone interact. energy: -0.001 local terms energy: -161.325768 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -578.930732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.930732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.132192 (E_RNA) where: Base-Base interactions energy: -423.551 where: short stacking energy: -167.123 Base-Backbone interact. energy: -0.007 local terms energy: -155.574881 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -574.104715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.104715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.223565 (E_RNA) where: Base-Base interactions energy: -420.373 where: short stacking energy: -159.652 Base-Backbone interact. energy: -0.001 local terms energy: -153.849544 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -502.732086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.732086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.992530 (E_RNA) where: Base-Base interactions energy: -384.370 where: short stacking energy: -140.787 Base-Backbone interact. energy: -0.464 local terms energy: -119.157970 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 1.260 (S_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: 414 Temperature: 1.250000 Total energy: -510.948950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.948950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.880866 (E_RNA) where: Base-Base interactions energy: -387.940 where: short stacking energy: -135.315 Base-Backbone interact. energy: -0.401 local terms energy: -123.547914 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -446.327602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.327602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.525924 (E_RNA) where: Base-Base interactions energy: -346.972 where: short stacking energy: -121.484 Base-Backbone interact. energy: 3.098 local terms energy: -104.651516 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -31.855 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -472.886370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.886370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.107469 (E_RNA) where: Base-Base interactions energy: -340.520 where: short stacking energy: -126.561 Base-Backbone interact. energy: -0.195 local terms energy: -134.392073 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -607.189941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.189941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.237371 (E_RNA) where: Base-Base interactions energy: -438.574 where: short stacking energy: -170.194 Base-Backbone interact. energy: -0.198 local terms energy: -168.465719 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -51.934 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -583.422495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.422495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.696927 (E_RNA) where: Base-Base interactions energy: -429.706 where: short stacking energy: -161.600 Base-Backbone interact. energy: -0.240 local terms energy: -155.455172 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.704 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -585.653717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.653717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.985632 (E_RNA) where: Base-Base interactions energy: -431.569 where: short stacking energy: -167.837 Base-Backbone interact. energy: -0.002 local terms energy: -154.548694 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -583.404424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.404424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.169729 (E_RNA) where: Base-Base interactions energy: -431.713 where: short stacking energy: -161.185 Base-Backbone interact. energy: -0.008 local terms energy: -152.448832 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -564.583220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.583220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.901330 (E_RNA) where: Base-Base interactions energy: -409.406 where: short stacking energy: -155.204 Base-Backbone interact. energy: -0.001 local terms energy: -158.037188 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.542 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -570.212468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.212468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.916285 (E_RNA) where: Base-Base interactions energy: -425.863 where: short stacking energy: -162.479 Base-Backbone interact. energy: -0.632 local terms energy: -144.422033 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -513.633461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.633461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.926562 (E_RNA) where: Base-Base interactions energy: -366.633 where: short stacking energy: -145.837 Base-Backbone interact. energy: 0.051 local terms energy: -149.344616 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -488.759343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.759343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.597687 (E_RNA) where: Base-Base interactions energy: -362.067 where: short stacking energy: -138.119 Base-Backbone interact. energy: 2.063 local terms energy: -131.594399 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -42.431 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -445.950931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.950931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.201113 (E_RNA) where: Base-Base interactions energy: -342.778 where: short stacking energy: -123.104 Base-Backbone interact. energy: -0.280 local terms energy: -106.143683 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -33.420 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -470.137853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.137853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.272485 (E_RNA) where: Base-Base interactions energy: -354.303 where: short stacking energy: -132.918 Base-Backbone interact. energy: 0.410 local terms energy: -120.379275 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -33.852 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -602.228571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.228571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.393260 (E_RNA) where: Base-Base interactions energy: -429.578 where: short stacking energy: -166.650 Base-Backbone interact. energy: -0.000 local terms energy: -172.815356 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -52.664 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -587.635469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.635469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.119692 (E_RNA) where: Base-Base interactions energy: -434.858 where: short stacking energy: -165.785 Base-Backbone interact. energy: -0.247 local terms energy: -154.437604 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -52.436 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.423 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -587.356909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.356909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.481841 (E_RNA) where: Base-Base interactions energy: -437.708 where: short stacking energy: -170.377 Base-Backbone interact. energy: -0.002 local terms energy: -149.772025 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -52.235 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -580.761498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.761498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.860651 (E_RNA) where: Base-Base interactions energy: -418.468 where: short stacking energy: -155.837 Base-Backbone interact. energy: -0.000 local terms energy: -162.392483 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -573.095436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.095436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.452359 (E_RNA) where: Base-Base interactions energy: -418.007 where: short stacking energy: -157.234 Base-Backbone interact. energy: -0.003 local terms energy: -155.832828 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -565.940751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.940751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.328543 (E_RNA) where: Base-Base interactions energy: -423.008 where: short stacking energy: -155.885 Base-Backbone interact. energy: 0.151 local terms energy: -143.485107 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -45.223 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -501.715867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.715867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.578185 (E_RNA) where: Base-Base interactions energy: -373.567 where: short stacking energy: -136.929 Base-Backbone interact. energy: -1.372 local terms energy: -128.900435 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -33.658 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -498.591660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.591660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.226731 (E_RNA) where: Base-Base interactions energy: -383.269 where: short stacking energy: -146.536 Base-Backbone interact. energy: -0.466 local terms energy: -117.491615 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -33.487 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -507.798387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.798387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.566975 (E_RNA) where: Base-Base interactions energy: -381.595 where: short stacking energy: -139.938 Base-Backbone interact. energy: 0.198 local terms energy: -127.170280 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -36.113 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -436.954397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.954397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.041928 (E_RNA) where: Base-Base interactions energy: -331.763 where: short stacking energy: -127.316 Base-Backbone interact. energy: -0.863 local terms energy: -110.415939 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -27.534 Dist. restrs. and SS energy: 6.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -601.861131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.861131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.158559 (E_RNA) where: Base-Base interactions energy: -443.416 where: short stacking energy: -168.851 Base-Backbone interact. energy: -0.156 local terms energy: -158.586293 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -593.469971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.469971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.074639 (E_RNA) where: Base-Base interactions energy: -433.005 where: short stacking energy: -168.491 Base-Backbone interact. energy: -0.001 local terms energy: -161.068951 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -587.080443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.080443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.414332 (E_RNA) where: Base-Base interactions energy: -428.199 where: short stacking energy: -161.346 Base-Backbone interact. energy: -0.126 local terms energy: -159.089543 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -590.193839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.193839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.346832 (E_RNA) where: Base-Base interactions energy: -435.105 where: short stacking energy: -167.720 Base-Backbone interact. energy: -0.002 local terms energy: -155.239323 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -571.446316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.446316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.671388 (E_RNA) where: Base-Base interactions energy: -423.421 where: short stacking energy: -160.538 Base-Backbone interact. energy: -0.016 local terms energy: -148.234540 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -562.431604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.431604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.963733 (E_RNA) where: Base-Base interactions energy: -413.081 where: short stacking energy: -157.906 Base-Backbone interact. energy: -0.013 local terms energy: -149.870095 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -46.480 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -528.993343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.993343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.489172 (E_RNA) where: Base-Base interactions energy: -395.846 where: short stacking energy: -144.924 Base-Backbone interact. energy: -0.334 local terms energy: -133.309908 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -494.596864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.596864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.221713 (E_RNA) where: Base-Base interactions energy: -370.463 where: short stacking energy: -138.600 Base-Backbone interact. energy: 0.530 local terms energy: -127.288811 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -39.365 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -506.699286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.699286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.967051 (E_RNA) where: Base-Base interactions energy: -379.737 where: short stacking energy: -140.090 Base-Backbone interact. energy: -0.259 local terms energy: -127.971215 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -33.980 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -446.547604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.547604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.356076 (E_RNA) where: Base-Base interactions energy: -330.722 where: short stacking energy: -119.002 Base-Backbone interact. energy: 1.479 local terms energy: -121.112680 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -33.270 Dist. restrs. and SS energy: 3.808 (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: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -600.466080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.466080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.732616 (E_RNA) where: Base-Base interactions energy: -441.853 where: short stacking energy: -170.823 Base-Backbone interact. energy: -0.002 local terms energy: -158.877829 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -596.396877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.396877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.594395 (E_RNA) where: Base-Base interactions energy: -438.285 where: short stacking energy: -168.146 Base-Backbone interact. energy: -0.244 local terms energy: -158.064624 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -592.320365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.320365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.741438 (E_RNA) where: Base-Base interactions energy: -428.707 where: short stacking energy: -163.728 Base-Backbone interact. energy: -0.453 local terms energy: -163.581374 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -581.055922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.055922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.201107 (E_RNA) where: Base-Base interactions energy: -436.173 where: short stacking energy: -163.643 Base-Backbone interact. energy: -0.041 local terms energy: -147.788496 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.801 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -567.536138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.536138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.017720 (E_RNA) where: Base-Base interactions energy: -409.951 where: short stacking energy: -150.241 Base-Backbone interact. energy: -0.046 local terms energy: -158.020677 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -556.061364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.061364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.538458 (E_RNA) where: Base-Base interactions energy: -408.310 where: short stacking energy: -157.947 Base-Backbone interact. energy: -0.010 local terms energy: -149.403159 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -504.220884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.220884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.842562 (E_RNA) where: Base-Base interactions energy: -362.426 where: short stacking energy: -130.784 Base-Backbone interact. energy: 3.217 local terms energy: -148.997660 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -38.722 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -498.159525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.159525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.073315 (E_RNA) where: Base-Base interactions energy: -374.424 where: short stacking energy: -137.211 Base-Backbone interact. energy: 2.247 local terms energy: -126.896537 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -36.309 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -491.031983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.031983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.559360 (E_RNA) where: Base-Base interactions energy: -363.914 where: short stacking energy: -135.281 Base-Backbone interact. energy: -0.242 local terms energy: -128.403176 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -35.561 Dist. restrs. and SS energy: 1.527 (S_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: 418 Temperature: 1.350000 Total energy: -409.913153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.913153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.677479 (E_RNA) where: Base-Base interactions energy: -312.585 where: short stacking energy: -105.087 Base-Backbone interact. energy: -0.114 local terms energy: -104.978773 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -26.240 Dist. restrs. and SS energy: 7.764 (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: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -598.315365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.315365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.415931 (E_RNA) where: Base-Base interactions energy: -432.415 where: short stacking energy: -165.214 Base-Backbone interact. energy: -0.575 local terms energy: -165.426255 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -591.364844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.364844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.763910 (E_RNA) where: Base-Base interactions energy: -432.091 where: short stacking energy: -164.606 Base-Backbone interact. energy: -0.000 local terms energy: -159.672439 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -599.714143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.714143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.919128 (E_RNA) where: Base-Base interactions energy: -434.666 where: short stacking energy: -159.278 Base-Backbone interact. energy: -0.154 local terms energy: -165.098665 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -572.620810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.620810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.138436 (E_RNA) where: Base-Base interactions energy: -422.637 where: short stacking energy: -160.979 Base-Backbone interact. energy: -0.073 local terms energy: -152.844634 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.416 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -579.150672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.150672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.431578 (E_RNA) where: Base-Base interactions energy: -436.808 where: short stacking energy: -168.094 Base-Backbone interact. energy: -0.001 local terms energy: -142.623381 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -566.290033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.290033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.211672 (E_RNA) where: Base-Base interactions energy: -419.501 where: short stacking energy: -158.055 Base-Backbone interact. energy: -0.009 local terms energy: -148.158701 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -509.506145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.506145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.926610 (E_RNA) where: Base-Base interactions energy: -386.898 where: short stacking energy: -139.327 Base-Backbone interact. energy: -0.144 local terms energy: -124.885189 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -498.609151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.609151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.333089 (E_RNA) where: Base-Base interactions energy: -372.769 where: short stacking energy: -137.902 Base-Backbone interact. energy: 1.156 local terms energy: -130.720746 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -499.149883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.149883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.412340 (E_RNA) where: Base-Base interactions energy: -368.387 where: short stacking energy: -130.002 Base-Backbone interact. energy: 0.566 local terms energy: -132.592266 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -36.797 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -421.556628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.556628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.189908 (E_RNA) where: Base-Base interactions energy: -311.710 where: short stacking energy: -105.990 Base-Backbone interact. energy: 1.296 local terms energy: -115.775864 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -33.096 Dist. restrs. and SS energy: 4.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -603.611976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.611976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.988100 (E_RNA) where: Base-Base interactions energy: -442.361 where: short stacking energy: -169.107 Base-Backbone interact. energy: -0.000 local terms energy: -161.626566 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -595.190343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.190343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.492463 (E_RNA) where: Base-Base interactions energy: -432.653 where: short stacking energy: -167.121 Base-Backbone interact. energy: -0.289 local terms energy: -162.549919 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -590.196721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.196721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.402353 (E_RNA) where: Base-Base interactions energy: -439.298 where: short stacking energy: -169.791 Base-Backbone interact. energy: -0.001 local terms energy: -151.102738 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -576.236328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.236328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.416969 (E_RNA) where: Base-Base interactions energy: -428.533 where: short stacking energy: -157.987 Base-Backbone interact. energy: -0.022 local terms energy: -148.220421 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -577.548479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.548479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.753083 (E_RNA) where: Base-Base interactions energy: -427.571 where: short stacking energy: -159.775 Base-Backbone interact. energy: -0.057 local terms energy: -150.124474 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -565.521667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.521667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.850705 (E_RNA) where: Base-Base interactions energy: -416.875 where: short stacking energy: -159.288 Base-Backbone interact. energy: 0.184 local terms energy: -149.160309 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -508.778061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.778061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.232072 (E_RNA) where: Base-Base interactions energy: -378.660 where: short stacking energy: -139.768 Base-Backbone interact. energy: 1.082 local terms energy: -135.997773 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 4.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -510.768156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.768156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.157662 (E_RNA) where: Base-Base interactions energy: -370.239 where: short stacking energy: -142.414 Base-Backbone interact. energy: -1.262 local terms energy: -143.656025 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -491.459810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.459810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.160799 (E_RNA) where: Base-Base interactions energy: -368.231 where: short stacking energy: -130.002 Base-Backbone interact. energy: 2.274 local terms energy: -128.203263 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -33.709 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -436.468143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.468143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.621046 (E_RNA) where: Base-Base interactions energy: -322.716 where: short stacking energy: -120.052 Base-Backbone interact. energy: 0.544 local terms energy: -121.449197 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -30.911 Dist. restrs. and SS energy: 7.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -603.159251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.159251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.834515 (E_RNA) where: Base-Base interactions energy: -439.959 where: short stacking energy: -167.907 Base-Backbone interact. energy: -0.000 local terms energy: -163.875570 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -594.725580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.725580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.213580 (E_RNA) where: Base-Base interactions energy: -430.492 where: short stacking energy: -159.474 Base-Backbone interact. energy: -0.240 local terms energy: -164.482090 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -591.377144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.377144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.567390 (E_RNA) where: Base-Base interactions energy: -425.421 where: short stacking energy: -160.343 Base-Backbone interact. energy: -0.001 local terms energy: -166.144649 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -52.285 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -573.534452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.534452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.064325 (E_RNA) where: Base-Base interactions energy: -425.877 where: short stacking energy: -163.910 Base-Backbone interact. energy: -0.285 local terms energy: -147.902007 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -52.221 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -568.390503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.390503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.606916 (E_RNA) where: Base-Base interactions energy: -423.019 where: short stacking energy: -157.032 Base-Backbone interact. energy: -0.005 local terms energy: -145.699161 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -521.155656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.155656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.315527 (E_RNA) where: Base-Base interactions energy: -390.519 where: short stacking energy: -147.018 Base-Backbone interact. energy: 1.898 local terms energy: -135.694176 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: 3.160 (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: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -562.490024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.490024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.736560 (E_RNA) where: Base-Base interactions energy: -414.871 where: short stacking energy: -157.995 Base-Backbone interact. energy: -0.363 local terms energy: -147.906644 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -499.982467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.982467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.043807 (E_RNA) where: Base-Base interactions energy: -363.800 where: short stacking energy: -131.432 Base-Backbone interact. energy: 0.816 local terms energy: -142.060396 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -507.091585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.091585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.225441 (E_RNA) where: Base-Base interactions energy: -381.015 where: short stacking energy: -137.552 Base-Backbone interact. energy: 0.103 local terms energy: -128.313278 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -39.054 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -414.282523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.282523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.400988 (E_RNA) where: Base-Base interactions energy: -324.613 where: short stacking energy: -120.409 Base-Backbone interact. energy: 0.425 local terms energy: -97.213791 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -34.229 Dist. restrs. and SS energy: 7.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -602.488755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.488755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.627607 (E_RNA) where: Base-Base interactions energy: -436.131 where: short stacking energy: -165.648 Base-Backbone interact. energy: -0.003 local terms energy: -166.492969 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -52.296 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -598.287125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.287125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.869421 (E_RNA) where: Base-Base interactions energy: -437.996 where: short stacking energy: -165.948 Base-Backbone interact. energy: -0.294 local terms energy: -163.103680 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.525 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -586.797831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.797831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.148277 (E_RNA) where: Base-Base interactions energy: -431.780 where: short stacking energy: -166.820 Base-Backbone interact. energy: -0.001 local terms energy: -155.367801 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -577.195308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.195308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.475950 (E_RNA) where: Base-Base interactions energy: -428.882 where: short stacking energy: -165.555 Base-Backbone interact. energy: -0.003 local terms energy: -148.591326 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -541.476891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.476891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.338639 (E_RNA) where: Base-Base interactions energy: -395.257 where: short stacking energy: -148.043 Base-Backbone interact. energy: 1.687 local terms energy: -148.768178 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -551.196081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.196081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.389487 (E_RNA) where: Base-Base interactions energy: -417.666 where: short stacking energy: -160.470 Base-Backbone interact. energy: -0.494 local terms energy: -133.228835 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -559.625918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.625918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.261840 (E_RNA) where: Base-Base interactions energy: -406.520 where: short stacking energy: -152.770 Base-Backbone interact. energy: 2.165 local terms energy: -155.907100 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -488.541475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.541475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.055930 (E_RNA) where: Base-Base interactions energy: -352.935 where: short stacking energy: -122.475 Base-Backbone interact. energy: 0.126 local terms energy: -137.247022 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -33.580 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -481.276218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.276218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.856152 (E_RNA) where: Base-Base interactions energy: -359.868 where: short stacking energy: -138.720 Base-Backbone interact. energy: 0.147 local terms energy: -125.135466 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -39.396 Dist. restrs. and SS energy: 3.580 (S_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: 422 Temperature: 1.350000 Total energy: -438.031415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.031415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.410752 (E_RNA) where: Base-Base interactions energy: -330.046 where: short stacking energy: -109.154 Base-Backbone interact. energy: -0.598 local terms energy: -113.767533 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -33.605 Dist. restrs. and SS energy: 6.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -601.347215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.347215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.747873 (E_RNA) where: Base-Base interactions energy: -442.744 where: short stacking energy: -168.113 Base-Backbone interact. energy: -0.041 local terms energy: -158.962273 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -598.237099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.237099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.418329 (E_RNA) where: Base-Base interactions energy: -439.174 where: short stacking energy: -168.239 Base-Backbone interact. energy: -0.001 local terms energy: -159.242981 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -588.936361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.936361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.053307 (E_RNA) where: Base-Base interactions energy: -421.919 where: short stacking energy: -154.981 Base-Backbone interact. energy: -0.001 local terms energy: -167.216254 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -585.647188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.647188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.701924 (E_RNA) where: Base-Base interactions energy: -434.005 where: short stacking energy: -164.412 Base-Backbone interact. energy: -0.004 local terms energy: -152.522484 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -551.428410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.428410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.317486 (E_RNA) where: Base-Base interactions energy: -414.420 where: short stacking energy: -155.318 Base-Backbone interact. energy: -0.727 local terms energy: -137.170461 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -40.601 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -577.485007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.485007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.730249 (E_RNA) where: Base-Base interactions energy: -417.405 where: short stacking energy: -153.740 Base-Backbone interact. energy: -0.001 local terms energy: -160.323536 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -543.327318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.327318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.064581 (E_RNA) where: Base-Base interactions energy: -398.854 where: short stacking energy: -150.809 Base-Backbone interact. energy: -0.002 local terms energy: -145.426138 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -492.090214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.090214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.744246 (E_RNA) where: Base-Base interactions energy: -357.780 where: short stacking energy: -128.210 Base-Backbone interact. energy: -0.312 local terms energy: -135.651389 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -469.257269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.257269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.663350 (E_RNA) where: Base-Base interactions energy: -359.481 where: short stacking energy: -133.393 Base-Backbone interact. energy: 1.627 local terms energy: -117.809155 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -33.499 Dist. restrs. and SS energy: 6.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -413.050011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.050011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.691318 (E_RNA) where: Base-Base interactions energy: -327.901 where: short stacking energy: -113.739 Base-Backbone interact. energy: 1.869 local terms energy: -96.659870 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -14.093 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -28.890 Dist. restrs. and SS energy: 9.641 (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: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -605.826755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.826755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.424860 (E_RNA) where: Base-Base interactions energy: -431.883 where: short stacking energy: -161.105 Base-Backbone interact. energy: -0.290 local terms energy: -174.251250 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -605.399417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.399417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.594816 (E_RNA) where: Base-Base interactions energy: -443.858 where: short stacking energy: -166.776 Base-Backbone interact. energy: -0.001 local terms energy: -161.735721 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -584.136005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.136005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.455418 (E_RNA) where: Base-Base interactions energy: -433.963 where: short stacking energy: -164.251 Base-Backbone interact. energy: -0.010 local terms energy: -150.482388 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -578.746053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.746053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.803589 (E_RNA) where: Base-Base interactions energy: -419.820 where: short stacking energy: -158.785 Base-Backbone interact. energy: -0.187 local terms energy: -158.855795 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -576.589866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.589866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.164564 (E_RNA) where: Base-Base interactions energy: -422.555 where: short stacking energy: -161.306 Base-Backbone interact. energy: -0.152 local terms energy: -154.457834 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -538.871009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.871009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.318027 (E_RNA) where: Base-Base interactions energy: -385.179 where: short stacking energy: -140.544 Base-Backbone interact. energy: -0.243 local terms energy: -153.895625 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -492.235656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.235656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.396320 (E_RNA) where: Base-Base interactions energy: -368.812 where: short stacking energy: -137.005 Base-Backbone interact. energy: 3.115 local terms energy: -128.698910 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -34.859 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -536.981441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.981441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.599385 (E_RNA) where: Base-Base interactions energy: -395.024 where: short stacking energy: -153.513 Base-Backbone interact. energy: -0.045 local terms energy: -144.964492 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -45.224 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.435 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -441.777891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.777891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.400782 (E_RNA) where: Base-Base interactions energy: -328.878 where: short stacking energy: -121.068 Base-Backbone interact. energy: -1.124 local terms energy: -117.398368 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -33.887 Dist. restrs. and SS energy: 5.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -419.766944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.766944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.871608 (E_RNA) where: Base-Base interactions energy: -330.870 where: short stacking energy: -115.529 Base-Backbone interact. energy: 4.457 local terms energy: -101.458461 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -28.843 Dist. restrs. and SS energy: 8.105 (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: 425 Temperature: 0.900000 Total energy: -612.837763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.837763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.953053 (E_RNA) where: Base-Base interactions energy: -441.507 where: short stacking energy: -166.921 Base-Backbone interact. energy: -0.001 local terms energy: -171.445295 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -52.293 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -601.966615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.966615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.219565 (E_RNA) where: Base-Base interactions energy: -437.045 where: short stacking energy: -166.184 Base-Backbone interact. energy: -0.587 local terms energy: -164.587298 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -52.691 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -589.356025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.356025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.504915 (E_RNA) where: Base-Base interactions energy: -429.864 where: short stacking energy: -164.850 Base-Backbone interact. energy: -0.213 local terms energy: -159.428274 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -591.095910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.095910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.444697 (E_RNA) where: Base-Base interactions energy: -433.742 where: short stacking energy: -170.436 Base-Backbone interact. energy: 0.290 local terms energy: -157.993015 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -567.819342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.819342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.677974 (E_RNA) where: Base-Base interactions energy: -427.670 where: short stacking energy: -164.248 Base-Backbone interact. energy: -0.748 local terms energy: -140.628236 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -519.754344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.754344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.929976 (E_RNA) where: Base-Base interactions energy: -381.390 where: short stacking energy: -132.371 Base-Backbone interact. energy: 0.942 local terms energy: -140.482111 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -522.550800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.550800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.738362 (E_RNA) where: Base-Base interactions energy: -394.816 where: short stacking energy: -148.885 Base-Backbone interact. energy: -1.291 local terms energy: -131.631686 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 5.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -543.695876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.695876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.454443 (E_RNA) where: Base-Base interactions energy: -402.344 where: short stacking energy: -154.077 Base-Backbone interact. energy: -0.038 local terms energy: -146.466406 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.395 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -434.378205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.378205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.893010 (E_RNA) where: Base-Base interactions energy: -327.525 where: short stacking energy: -128.283 Base-Backbone interact. energy: -1.718 local terms energy: -113.649465 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -36.112 Dist. restrs. and SS energy: 8.515 (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: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -406.709983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.709983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.408398 (E_RNA) where: Base-Base interactions energy: -300.587 where: short stacking energy: -109.249 Base-Backbone interact. energy: -1.429 local terms energy: -112.392124 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -31.622 Dist. restrs. and SS energy: 7.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -602.347100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.347100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.600519 (E_RNA) where: Base-Base interactions energy: -436.552 where: short stacking energy: -169.091 Base-Backbone interact. energy: -0.005 local terms energy: -166.043599 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -603.077495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.077495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.777265 (E_RNA) where: Base-Base interactions energy: -438.915 where: short stacking energy: -170.970 Base-Backbone interact. energy: -0.240 local terms energy: -164.622562 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -598.871768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.871768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.971095 (E_RNA) where: Base-Base interactions energy: -433.149 where: short stacking energy: -166.600 Base-Backbone interact. energy: -0.002 local terms energy: -165.991318 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -598.336659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.336659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.425548 (E_RNA) where: Base-Base interactions energy: -432.090 where: short stacking energy: -163.435 Base-Backbone interact. energy: -0.003 local terms energy: -166.332836 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -568.239276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.239276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.622584 (E_RNA) where: Base-Base interactions energy: -417.075 where: short stacking energy: -150.552 Base-Backbone interact. energy: -0.014 local terms energy: -151.533933 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -502.936757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.936757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.900130 (E_RNA) where: Base-Base interactions energy: -378.204 where: short stacking energy: -139.639 Base-Backbone interact. energy: 1.805 local terms energy: -129.501533 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -548.368046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.368046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.834803 (E_RNA) where: Base-Base interactions energy: -408.685 where: short stacking energy: -153.354 Base-Backbone interact. energy: 1.129 local terms energy: -141.470906 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -489.149709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.149709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.767832 (E_RNA) where: Base-Base interactions energy: -364.290 where: short stacking energy: -124.507 Base-Backbone interact. energy: 0.192 local terms energy: -128.669759 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -38.236 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -414.958883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.958883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.055155 (E_RNA) where: Base-Base interactions energy: -313.945 where: short stacking energy: -119.594 Base-Backbone interact. energy: -1.397 local terms energy: -106.712585 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -32.632 Dist. restrs. and SS energy: 7.096 (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: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -399.610828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.610828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.803562 (E_RNA) where: Base-Base interactions energy: -295.689 where: short stacking energy: -113.782 Base-Backbone interact. energy: -0.263 local terms energy: -110.851818 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -24.438 Dist. restrs. and SS energy: 7.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -600.938768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.938768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.103489 (E_RNA) where: Base-Base interactions energy: -432.437 where: short stacking energy: -166.236 Base-Backbone interact. energy: -0.004 local terms energy: -168.662045 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -605.535323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.535323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.639510 (E_RNA) where: Base-Base interactions energy: -441.152 where: short stacking energy: -169.244 Base-Backbone interact. energy: -0.001 local terms energy: -164.487275 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -588.912492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.912492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.248006 (E_RNA) where: Base-Base interactions energy: -431.370 where: short stacking energy: -171.631 Base-Backbone interact. energy: -0.002 local terms energy: -157.876008 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -579.753871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.753871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.004622 (E_RNA) where: Base-Base interactions energy: -424.174 where: short stacking energy: -158.358 Base-Backbone interact. energy: -0.088 local terms energy: -155.742167 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -580.316841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.316841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.500179 (E_RNA) where: Base-Base interactions energy: -427.597 where: short stacking energy: -163.489 Base-Backbone interact. energy: -0.001 local terms energy: -152.902214 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -564.897006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.897006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.626412 (E_RNA) where: Base-Base interactions energy: -415.639 where: short stacking energy: -159.926 Base-Backbone interact. energy: 1.274 local terms energy: -151.261274 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -510.984251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.984251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.518186 (E_RNA) where: Base-Base interactions energy: -379.192 where: short stacking energy: -140.480 Base-Backbone interact. energy: 0.077 local terms energy: -136.402954 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 4.534 (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: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -498.963158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.963158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.556524 (E_RNA) where: Base-Base interactions energy: -363.358 where: short stacking energy: -135.231 Base-Backbone interact. energy: -0.972 local terms energy: -137.226601 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -421.227478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.227478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.146022 (E_RNA) where: Base-Base interactions energy: -315.846 where: short stacking energy: -115.191 Base-Backbone interact. energy: -0.411 local terms energy: -109.889075 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -30.920 Dist. restrs. and SS energy: 4.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -417.839877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.839877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.569244 (E_RNA) where: Base-Base interactions energy: -314.585 where: short stacking energy: -119.506 Base-Backbone interact. energy: 0.052 local terms energy: -116.036470 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -30.769 Dist. restrs. and SS energy: 12.729 (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: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -604.490768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.490768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.845885 (E_RNA) where: Base-Base interactions energy: -442.465 where: short stacking energy: -168.957 Base-Backbone interact. energy: -0.001 local terms energy: -162.380006 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -594.817946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.817946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.951813 (E_RNA) where: Base-Base interactions energy: -445.007 where: short stacking energy: -165.891 Base-Backbone interact. energy: -0.002 local terms energy: -149.943521 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -591.759503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.759503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.195290 (E_RNA) where: Base-Base interactions energy: -432.393 where: short stacking energy: -168.685 Base-Backbone interact. energy: -0.000 local terms energy: -159.802003 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -582.763952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.763952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.367636 (E_RNA) where: Base-Base interactions energy: -434.533 where: short stacking energy: -160.402 Base-Backbone interact. energy: -0.021 local terms energy: -149.389649 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -579.797745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.797745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.085706 (E_RNA) where: Base-Base interactions energy: -428.402 where: short stacking energy: -165.617 Base-Backbone interact. energy: -0.001 local terms energy: -151.682687 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -540.515771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.515771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.490450 (E_RNA) where: Base-Base interactions energy: -384.032 where: short stacking energy: -143.256 Base-Backbone interact. energy: -0.001 local terms energy: -157.457570 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -46.410 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -516.415085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.415085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.078103 (E_RNA) where: Base-Base interactions energy: -371.071 where: short stacking energy: -134.689 Base-Backbone interact. energy: -0.574 local terms energy: -145.432353 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -37.806 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -498.285088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.285088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.057491 (E_RNA) where: Base-Base interactions energy: -366.437 where: short stacking energy: -133.594 Base-Backbone interact. energy: 1.879 local terms energy: -136.499665 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -413.713347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.713347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.990019 (E_RNA) where: Base-Base interactions energy: -321.603 where: short stacking energy: -121.749 Base-Backbone interact. energy: 1.227 local terms energy: -100.613780 where: bonds (distance) C4'-P energy: -8.632 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -27.669 Dist. restrs. and SS energy: 7.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -457.794911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.794911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.320931 (E_RNA) where: Base-Base interactions energy: -330.203 where: short stacking energy: -116.414 Base-Backbone interact. energy: -0.845 local terms energy: -138.273505 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 11.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -598.307787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.307787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.446226 (E_RNA) where: Base-Base interactions energy: -438.341 where: short stacking energy: -169.264 Base-Backbone interact. energy: -0.044 local terms energy: -160.060961 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -597.684553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.684553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.353911 (E_RNA) where: Base-Base interactions energy: -438.588 where: short stacking energy: -166.166 Base-Backbone interact. energy: -0.001 local terms energy: -159.765176 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -586.173077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.173077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.552713 (E_RNA) where: Base-Base interactions energy: -424.085 where: short stacking energy: -160.551 Base-Backbone interact. energy: -0.006 local terms energy: -162.461565 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -576.348920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.348920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.598118 (E_RNA) where: Base-Base interactions energy: -421.326 where: short stacking energy: -157.717 Base-Backbone interact. energy: -0.001 local terms energy: -156.374430 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -569.598910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.598910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.236006 (E_RNA) where: Base-Base interactions energy: -421.896 where: short stacking energy: -160.194 Base-Backbone interact. energy: -0.281 local terms energy: -148.059056 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -523.208482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.208482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.020945 (E_RNA) where: Base-Base interactions energy: -390.528 where: short stacking energy: -148.670 Base-Backbone interact. energy: -0.447 local terms energy: -137.046505 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 4.812 (S_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: 429 Temperature: 1.200000 Total energy: -562.190755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.190755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.020900 (E_RNA) where: Base-Base interactions energy: -408.368 where: short stacking energy: -161.005 Base-Backbone interact. energy: -0.004 local terms energy: -156.234823 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -492.919879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.919879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.884911 (E_RNA) where: Base-Base interactions energy: -373.713 where: short stacking energy: -131.411 Base-Backbone interact. energy: 0.161 local terms energy: -120.332362 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -392.223446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.223446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.754910 (E_RNA) where: Base-Base interactions energy: -300.359 where: short stacking energy: -115.672 Base-Backbone interact. energy: 0.659 local terms energy: -109.055452 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -23.571 Dist. restrs. and SS energy: 16.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -477.416966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.416966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.408454 (E_RNA) where: Base-Base interactions energy: -356.886 where: short stacking energy: -133.693 Base-Backbone interact. energy: -0.841 local terms energy: -124.680951 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 4.991 (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: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -600.365365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.365365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.527470 (E_RNA) where: Base-Base interactions energy: -437.490 where: short stacking energy: -169.004 Base-Backbone interact. energy: -0.125 local terms energy: -162.912266 where: bonds (distance) C4'-P energy: -33.326 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -594.053858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.053858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.667334 (E_RNA) where: Base-Base interactions energy: -439.706 where: short stacking energy: -170.460 Base-Backbone interact. energy: -0.534 local terms energy: -154.685145 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -587.272737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.272737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.922892 (E_RNA) where: Base-Base interactions energy: -419.591 where: short stacking energy: -153.919 Base-Backbone interact. energy: -0.028 local terms energy: -168.303901 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -579.189541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.189541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.775796 (E_RNA) where: Base-Base interactions energy: -417.729 where: short stacking energy: -154.651 Base-Backbone interact. energy: -0.575 local terms energy: -162.082123 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -574.406810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.406810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.980195 (E_RNA) where: Base-Base interactions energy: -431.399 where: short stacking energy: -167.504 Base-Backbone interact. energy: -0.020 local terms energy: -143.561591 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -528.511724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.511724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.183314 (E_RNA) where: Base-Base interactions energy: -391.904 where: short stacking energy: -139.026 Base-Backbone interact. energy: 4.950 local terms energy: -145.228690 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -42.677 Dist. restrs. and SS energy: 3.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -558.208950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.208950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.112273 (E_RNA) where: Base-Base interactions energy: -416.932 where: short stacking energy: -159.395 Base-Backbone interact. energy: -0.021 local terms energy: -143.954060 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.795 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -489.079544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.079544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.939017 (E_RNA) where: Base-Base interactions energy: -365.290 where: short stacking energy: -130.230 Base-Backbone interact. energy: -0.651 local terms energy: -125.997943 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -471.905000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.905000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.474281 (E_RNA) where: Base-Base interactions energy: -351.606 where: short stacking energy: -128.365 Base-Backbone interact. energy: -0.247 local terms energy: -125.620622 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -41.117 Dist. restrs. and SS energy: 5.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -408.528294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.528294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.230691 (E_RNA) where: Base-Base interactions energy: -314.684 where: short stacking energy: -105.203 Base-Backbone interact. energy: 0.978 local terms energy: -108.525192 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -27.601 Dist. restrs. and SS energy: 13.702 (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: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -598.569429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.569429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.909500 (E_RNA) where: Base-Base interactions energy: -434.389 where: short stacking energy: -165.932 Base-Backbone interact. energy: -0.411 local terms energy: -164.109557 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -591.503746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.503746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.802934 (E_RNA) where: Base-Base interactions energy: -434.953 where: short stacking energy: -166.745 Base-Backbone interact. energy: -0.061 local terms energy: -156.788801 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -588.048110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.048110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.414467 (E_RNA) where: Base-Base interactions energy: -422.663 where: short stacking energy: -164.238 Base-Backbone interact. energy: -0.124 local terms energy: -166.045654 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -584.321417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.321417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.449992 (E_RNA) where: Base-Base interactions energy: -426.773 where: short stacking energy: -159.951 Base-Backbone interact. energy: -0.002 local terms energy: -157.675173 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -577.915326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.915326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.190545 (E_RNA) where: Base-Base interactions energy: -422.313 where: short stacking energy: -159.081 Base-Backbone interact. energy: -0.004 local terms energy: -155.873134 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -572.918282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.918282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.108098 (E_RNA) where: Base-Base interactions energy: -420.586 where: short stacking energy: -158.347 Base-Backbone interact. energy: -0.170 local terms energy: -152.351907 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -526.807786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.807786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.773990 (E_RNA) where: Base-Base interactions energy: -394.190 where: short stacking energy: -146.717 Base-Backbone interact. energy: -1.222 local terms energy: -135.361367 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: 3.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -488.894981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.894981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.329580 (E_RNA) where: Base-Base interactions energy: -364.624 where: short stacking energy: -133.592 Base-Backbone interact. energy: -0.240 local terms energy: -130.465190 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -41.039 Dist. restrs. and SS energy: 6.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -481.808113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.808113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.052797 (E_RNA) where: Base-Base interactions energy: -351.852 where: short stacking energy: -129.147 Base-Backbone interact. energy: -0.741 local terms energy: -132.460022 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -405.300676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.300676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.918969 (E_RNA) where: Base-Base interactions energy: -313.679 where: short stacking energy: -113.997 Base-Backbone interact. energy: 5.206 local terms energy: -103.446758 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -26.759 Dist. restrs. and SS energy: 6.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -599.841299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.841299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.152085 (E_RNA) where: Base-Base interactions energy: -435.989 where: short stacking energy: -167.809 Base-Backbone interact. energy: 0.030 local terms energy: -164.192492 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -51.761 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -600.579992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.579992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.698541 (E_RNA) where: Base-Base interactions energy: -441.291 where: short stacking energy: -167.752 Base-Backbone interact. energy: -0.005 local terms energy: -159.548141 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -588.174780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.174780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.643387 (E_RNA) where: Base-Base interactions energy: -430.292 where: short stacking energy: -166.218 Base-Backbone interact. energy: -0.413 local terms energy: -157.938594 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -584.051885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.051885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.325378 (E_RNA) where: Base-Base interactions energy: -430.955 where: short stacking energy: -165.721 Base-Backbone interact. energy: -0.000 local terms energy: -153.369498 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -570.917825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.917825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.977932 (E_RNA) where: Base-Base interactions energy: -424.838 where: short stacking energy: -161.410 Base-Backbone interact. energy: -0.006 local terms energy: -146.514827 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -564.276213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.276213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.567467 (E_RNA) where: Base-Base interactions energy: -417.918 where: short stacking energy: -160.992 Base-Backbone interact. energy: 0.977 local terms energy: -147.626676 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -490.740737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.740737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.569420 (E_RNA) where: Base-Base interactions energy: -373.049 where: short stacking energy: -139.701 Base-Backbone interact. energy: -0.093 local terms energy: -120.426650 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -35.870 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -473.590176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.590176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.412696 (E_RNA) where: Base-Base interactions energy: -357.447 where: short stacking energy: -126.737 Base-Backbone interact. energy: -0.047 local terms energy: -118.333469 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -33.608 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -489.357992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.357992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.424325 (E_RNA) where: Base-Base interactions energy: -375.959 where: short stacking energy: -140.278 Base-Backbone interact. energy: 1.518 local terms energy: -116.983903 where: bonds (distance) C4'-P energy: -8.473 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -396.463507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.463507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.805608 (E_RNA) where: Base-Base interactions energy: -304.753 where: short stacking energy: -110.652 Base-Backbone interact. energy: 4.883 local terms energy: -105.936304 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -25.640 Dist. restrs. and SS energy: 9.342 (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: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -602.363630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.363630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.655390 (E_RNA) where: Base-Base interactions energy: -434.341 where: short stacking energy: -163.539 Base-Backbone interact. energy: -0.004 local terms energy: -168.310196 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -590.217376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.217376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.371676 (E_RNA) where: Base-Base interactions energy: -440.170 where: short stacking energy: -171.198 Base-Backbone interact. energy: -0.010 local terms energy: -150.191692 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -594.002497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.002497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.254039 (E_RNA) where: Base-Base interactions energy: -434.750 where: short stacking energy: -166.510 Base-Backbone interact. energy: -0.150 local terms energy: -159.354091 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -593.540322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.540322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.973050 (E_RNA) where: Base-Base interactions energy: -430.922 where: short stacking energy: -165.525 Base-Backbone interact. energy: -0.010 local terms energy: -163.040688 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -51.975 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -575.005082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.005082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.467222 (E_RNA) where: Base-Base interactions energy: -424.103 where: short stacking energy: -159.837 Base-Backbone interact. energy: -0.005 local terms energy: -151.359190 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -575.327737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.327737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.510565 (E_RNA) where: Base-Base interactions energy: -419.272 where: short stacking energy: -158.190 Base-Backbone interact. energy: -0.000 local terms energy: -156.643292 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -491.293783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.293783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.539406 (E_RNA) where: Base-Base interactions energy: -368.949 where: short stacking energy: -128.329 Base-Backbone interact. energy: -0.343 local terms energy: -125.247540 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -480.298605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.298605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.221383 (E_RNA) where: Base-Base interactions energy: -349.533 where: short stacking energy: -142.102 Base-Backbone interact. energy: 0.049 local terms energy: -136.737141 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -34.443 Dist. restrs. and SS energy: 5.923 (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: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -493.168063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.168063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.147071 (E_RNA) where: Base-Base interactions energy: -361.675 where: short stacking energy: -136.188 Base-Backbone interact. energy: 1.050 local terms energy: -135.521610 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -399.360573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.360573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.279979 (E_RNA) where: Base-Base interactions energy: -304.493 where: short stacking energy: -100.609 Base-Backbone interact. energy: 3.101 local terms energy: -105.887389 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -23.552 Dist. restrs. and SS energy: 7.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -595.764340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.764340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.478132 (E_RNA) where: Base-Base interactions energy: -434.013 where: short stacking energy: -159.413 Base-Backbone interact. energy: -0.000 local terms energy: -164.456854 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.992 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -597.701590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.701590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.328467 (E_RNA) where: Base-Base interactions energy: -438.328 where: short stacking energy: -169.594 Base-Backbone interact. energy: 0.146 local terms energy: -160.146664 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -52.159 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -590.038740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.038740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.114329 (E_RNA) where: Base-Base interactions energy: -435.972 where: short stacking energy: -168.905 Base-Backbone interact. energy: -0.166 local terms energy: -153.976984 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -587.748046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.748046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.760788 (E_RNA) where: Base-Base interactions energy: -427.147 where: short stacking energy: -162.324 Base-Backbone interact. energy: -0.001 local terms energy: -160.612706 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -52.069 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -574.065219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.065219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.222335 (E_RNA) where: Base-Base interactions energy: -423.329 where: short stacking energy: -158.547 Base-Backbone interact. energy: -0.000 local terms energy: -151.119933 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -565.980263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.980263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.204298 (E_RNA) where: Base-Base interactions energy: -418.893 where: short stacking energy: -156.635 Base-Backbone interact. energy: -0.001 local terms energy: -147.383850 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -499.622174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.622174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.126577 (E_RNA) where: Base-Base interactions energy: -375.107 where: short stacking energy: -138.467 Base-Backbone interact. energy: 0.805 local terms energy: -127.825245 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -473.063447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.063447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.018955 (E_RNA) where: Base-Base interactions energy: -353.454 where: short stacking energy: -127.443 Base-Backbone interact. energy: -0.131 local terms energy: -124.434085 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -33.474 Dist. restrs. and SS energy: 4.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -489.800105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.800105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.047581 (E_RNA) where: Base-Base interactions energy: -363.807 where: short stacking energy: -122.220 Base-Backbone interact. energy: 0.513 local terms energy: -127.752864 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -404.825015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.825015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.511702 (E_RNA) where: Base-Base interactions energy: -299.314 where: short stacking energy: -97.568 Base-Backbone interact. energy: 1.863 local terms energy: -115.060172 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -23.729 Dist. restrs. and SS energy: 7.687 (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: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -601.125390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.125390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.371490 (E_RNA) where: Base-Base interactions energy: -434.045 where: short stacking energy: -166.867 Base-Backbone interact. energy: -0.002 local terms energy: -167.325351 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -601.861062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.861062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.997452 (E_RNA) where: Base-Base interactions energy: -440.851 where: short stacking energy: -167.245 Base-Backbone interact. energy: -0.042 local terms energy: -161.104387 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -590.549859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.549859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.781433 (E_RNA) where: Base-Base interactions energy: -436.748 where: short stacking energy: -164.333 Base-Backbone interact. energy: -0.015 local terms energy: -154.018724 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -588.102613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.102613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.219143 (E_RNA) where: Base-Base interactions energy: -422.403 where: short stacking energy: -163.481 Base-Backbone interact. energy: -0.002 local terms energy: -165.813813 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -573.074363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.074363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.359217 (E_RNA) where: Base-Base interactions energy: -413.663 where: short stacking energy: -153.532 Base-Backbone interact. energy: -0.001 local terms energy: -159.695159 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -570.431038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.431038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.686843 (E_RNA) where: Base-Base interactions energy: -415.342 where: short stacking energy: -159.888 Base-Backbone interact. energy: -0.010 local terms energy: -155.334612 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -512.659325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.659325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.046601 (E_RNA) where: Base-Base interactions energy: -386.241 where: short stacking energy: -147.964 Base-Backbone interact. energy: -1.745 local terms energy: -128.060173 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -39.635 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -507.728681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.728681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.534557 (E_RNA) where: Base-Base interactions energy: -379.645 where: short stacking energy: -141.478 Base-Backbone interact. energy: 1.977 local terms energy: -134.867333 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 4.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -483.445010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.445010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.720150 (E_RNA) where: Base-Base interactions energy: -357.842 where: short stacking energy: -131.124 Base-Backbone interact. energy: -0.048 local terms energy: -128.830124 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -33.926 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -409.138033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.138033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.648547 (E_RNA) where: Base-Base interactions energy: -301.596 where: short stacking energy: -113.716 Base-Backbone interact. energy: -0.681 local terms energy: -115.371532 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -31.141 Dist. restrs. and SS energy: 8.511 (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: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -592.149391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.149391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.593742 (E_RNA) where: Base-Base interactions energy: -433.492 where: short stacking energy: -167.538 Base-Backbone interact. energy: -0.002 local terms energy: -159.099847 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -590.713037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.713037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.030706 (E_RNA) where: Base-Base interactions energy: -436.574 where: short stacking energy: -168.842 Base-Backbone interact. energy: -0.646 local terms energy: -153.810206 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -592.013159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.013159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.497008 (E_RNA) where: Base-Base interactions energy: -434.344 where: short stacking energy: -166.515 Base-Backbone interact. energy: 0.395 local terms energy: -158.548122 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -581.012370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.012370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.164171 (E_RNA) where: Base-Base interactions energy: -428.470 where: short stacking energy: -163.496 Base-Backbone interact. energy: -0.001 local terms energy: -152.693462 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -572.973364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.973364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.490067 (E_RNA) where: Base-Base interactions energy: -421.775 where: short stacking energy: -163.489 Base-Backbone interact. energy: -0.001 local terms energy: -151.713814 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -569.483700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.483700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.798724 (E_RNA) where: Base-Base interactions energy: -417.328 where: short stacking energy: -160.310 Base-Backbone interact. energy: -0.002 local terms energy: -152.972824 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -505.971525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.971525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.964418 (E_RNA) where: Base-Base interactions energy: -366.711 where: short stacking energy: -133.807 Base-Backbone interact. energy: -1.002 local terms energy: -140.251888 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -485.534456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.534456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.902795 (E_RNA) where: Base-Base interactions energy: -369.158 where: short stacking energy: -135.704 Base-Backbone interact. energy: 0.082 local terms energy: -123.826914 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -30.937 Dist. restrs. and SS energy: 7.368 (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: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -483.995025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.995025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.881489 (E_RNA) where: Base-Base interactions energy: -364.846 where: short stacking energy: -132.883 Base-Backbone interact. energy: -0.191 local terms energy: -120.844197 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -36.118 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -360.648936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.648936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.421930 (E_RNA) where: Base-Base interactions energy: -277.551 where: short stacking energy: -93.153 Base-Backbone interact. energy: 3.947 local terms energy: -93.817922 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -20.020 Dist. restrs. and SS energy: 6.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -593.642684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.642684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.776003 (E_RNA) where: Base-Base interactions energy: -437.706 where: short stacking energy: -167.638 Base-Backbone interact. energy: -0.424 local terms energy: -156.645884 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -596.735967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.735967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.188121 (E_RNA) where: Base-Base interactions energy: -427.922 where: short stacking energy: -158.441 Base-Backbone interact. energy: -0.001 local terms energy: -169.265428 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -590.638097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.638097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.898509 (E_RNA) where: Base-Base interactions energy: -431.259 where: short stacking energy: -161.978 Base-Backbone interact. energy: -0.041 local terms energy: -159.598013 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -587.042677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.042677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.602675 (E_RNA) where: Base-Base interactions energy: -431.738 where: short stacking energy: -162.673 Base-Backbone interact. energy: -0.002 local terms energy: -155.863099 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -567.465076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.465076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.703223 (E_RNA) where: Base-Base interactions energy: -421.750 where: short stacking energy: -158.610 Base-Backbone interact. energy: -0.001 local terms energy: -145.951868 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -560.904197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.904197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.104474 (E_RNA) where: Base-Base interactions energy: -419.088 where: short stacking energy: -159.082 Base-Backbone interact. energy: -0.004 local terms energy: -144.323527 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.311 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -489.679249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.679249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.409480 (E_RNA) where: Base-Base interactions energy: -346.433 where: short stacking energy: -125.934 Base-Backbone interact. energy: -0.628 local terms energy: -144.348271 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -36.236 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -485.702276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.702276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.599587 (E_RNA) where: Base-Base interactions energy: -370.703 where: short stacking energy: -124.843 Base-Backbone interact. energy: 0.585 local terms energy: -119.481073 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 3.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -483.103607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.103607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.813096 (E_RNA) where: Base-Base interactions energy: -360.901 where: short stacking energy: -134.696 Base-Backbone interact. energy: -0.468 local terms energy: -125.443579 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 3.709 (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: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -360.413961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.413961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.329940 (E_RNA) where: Base-Base interactions energy: -245.780 where: short stacking energy: -90.449 Base-Backbone interact. energy: -0.199 local terms energy: -124.351245 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -25.948 Dist. restrs. and SS energy: 9.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -600.398283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.398283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.852477 (E_RNA) where: Base-Base interactions energy: -436.043 where: short stacking energy: -168.425 Base-Backbone interact. energy: -0.239 local terms energy: -164.570464 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -600.152480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.152480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.456685 (E_RNA) where: Base-Base interactions energy: -442.325 where: short stacking energy: -169.446 Base-Backbone interact. energy: -0.002 local terms energy: -158.523287 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -584.922376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.922376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.571224 (E_RNA) where: Base-Base interactions energy: -434.767 where: short stacking energy: -170.524 Base-Backbone interact. energy: -0.047 local terms energy: -150.757073 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -588.227299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.227299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.636072 (E_RNA) where: Base-Base interactions energy: -426.219 where: short stacking energy: -163.547 Base-Backbone interact. energy: -0.002 local terms energy: -162.414580 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -571.062138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.062138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.367631 (E_RNA) where: Base-Base interactions energy: -420.278 where: short stacking energy: -163.531 Base-Backbone interact. energy: -0.609 local terms energy: -150.479765 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -566.565861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.565861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.847204 (E_RNA) where: Base-Base interactions energy: -429.782 where: short stacking energy: -166.666 Base-Backbone interact. energy: -0.294 local terms energy: -137.064177 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -46.421 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -495.309596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.309596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.660454 (E_RNA) where: Base-Base interactions energy: -367.884 where: short stacking energy: -125.296 Base-Backbone interact. energy: 0.198 local terms energy: -127.974421 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -478.827232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.827232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.789393 (E_RNA) where: Base-Base interactions energy: -349.731 where: short stacking energy: -119.941 Base-Backbone interact. energy: -0.024 local terms energy: -132.034631 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -32.327 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -490.580915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.580915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.718639 (E_RNA) where: Base-Base interactions energy: -367.964 where: short stacking energy: -129.573 Base-Backbone interact. energy: 2.016 local terms energy: -128.770266 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 4.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -365.404879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.404879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.618088 (E_RNA) where: Base-Base interactions energy: -276.592 where: short stacking energy: -100.149 Base-Backbone interact. energy: -0.071 local terms energy: -98.955333 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -23.841 Dist. restrs. and SS energy: 10.213 (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: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -598.899105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.899105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.963120 (E_RNA) where: Base-Base interactions energy: -438.854 where: short stacking energy: -165.754 Base-Backbone interact. energy: -0.001 local terms energy: -160.107355 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -590.436630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.436630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.819305 (E_RNA) where: Base-Base interactions energy: -435.595 where: short stacking energy: -165.117 Base-Backbone interact. energy: -0.489 local terms energy: -154.735000 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -585.814174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.814174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.465848 (E_RNA) where: Base-Base interactions energy: -427.316 where: short stacking energy: -165.181 Base-Backbone interact. energy: -0.240 local terms energy: -158.909091 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -597.547095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.547095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.728445 (E_RNA) where: Base-Base interactions energy: -432.142 where: short stacking energy: -165.644 Base-Backbone interact. energy: -0.068 local terms energy: -165.518085 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -575.637596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.637596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.618686 (E_RNA) where: Base-Base interactions energy: -426.912 where: short stacking energy: -162.986 Base-Backbone interact. energy: -0.583 local terms energy: -149.123881 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -552.117427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.117427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.227832 (E_RNA) where: Base-Base interactions energy: -427.570 where: short stacking energy: -163.589 Base-Backbone interact. energy: -0.003 local terms energy: -125.496309 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -12.934 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -44.128 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -465.819447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.819447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.363045 (E_RNA) where: Base-Base interactions energy: -352.637 where: short stacking energy: -133.874 Base-Backbone interact. energy: -0.069 local terms energy: -119.657590 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 6.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -504.489658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.489658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.759674 (E_RNA) where: Base-Base interactions energy: -366.136 where: short stacking energy: -134.674 Base-Backbone interact. energy: 3.584 local terms energy: -148.207930 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 6.270 (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: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -489.077947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.077947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.332945 (E_RNA) where: Base-Base interactions energy: -346.172 where: short stacking energy: -128.456 Base-Backbone interact. energy: 0.306 local terms energy: -145.467138 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -41.031 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -360.017388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.017388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.756444 (E_RNA) where: Base-Base interactions energy: -258.557 where: short stacking energy: -82.329 Base-Backbone interact. energy: 3.774 local terms energy: -113.973048 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -20.585 Dist. restrs. and SS energy: 8.739 (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: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -593.795131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.795131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.972705 (E_RNA) where: Base-Base interactions energy: -430.143 where: short stacking energy: -159.123 Base-Backbone interact. energy: -0.122 local terms energy: -163.707327 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -590.757157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.757157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.998193 (E_RNA) where: Base-Base interactions energy: -432.231 where: short stacking energy: -165.684 Base-Backbone interact. energy: -0.239 local terms energy: -160.065504 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -601.368210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.368210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.495748 (E_RNA) where: Base-Base interactions energy: -437.613 where: short stacking energy: -165.352 Base-Backbone interact. energy: -0.001 local terms energy: -163.881362 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -575.409545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.409545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.878849 (E_RNA) where: Base-Base interactions energy: -414.028 where: short stacking energy: -158.336 Base-Backbone interact. energy: -0.015 local terms energy: -161.835897 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -557.278260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.278260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.610826 (E_RNA) where: Base-Base interactions energy: -417.904 where: short stacking energy: -154.704 Base-Backbone interact. energy: -0.002 local terms energy: -139.704504 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -567.151086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.151086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.747902 (E_RNA) where: Base-Base interactions energy: -412.707 where: short stacking energy: -159.627 Base-Backbone interact. energy: -0.006 local terms energy: -155.034826 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -505.297816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.297816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.699800 (E_RNA) where: Base-Base interactions energy: -377.389 where: short stacking energy: -134.941 Base-Backbone interact. energy: 1.427 local terms energy: -131.991421 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -476.606432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.606432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.410751 (E_RNA) where: Base-Base interactions energy: -364.686 where: short stacking energy: -143.126 Base-Backbone interact. energy: -0.042 local terms energy: -114.683351 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -35.971 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -487.845777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.845777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.466892 (E_RNA) where: Base-Base interactions energy: -374.030 where: short stacking energy: -142.475 Base-Backbone interact. energy: -0.115 local terms energy: -120.322264 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -36.398 Dist. restrs. and SS energy: 6.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -362.840490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.840490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.211429 (E_RNA) where: Base-Base interactions energy: -262.886 where: short stacking energy: -94.578 Base-Backbone interact. energy: 5.029 local terms energy: -113.353735 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -24.134 Dist. restrs. and SS energy: 8.371 (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: 441 Temperature: 0.900000 Total energy: -604.912930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.912930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.978129 (E_RNA) where: Base-Base interactions energy: -436.353 where: short stacking energy: -165.136 Base-Backbone interact. energy: -0.004 local terms energy: -169.523813 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -604.977391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.977391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.558145 (E_RNA) where: Base-Base interactions energy: -440.822 where: short stacking energy: -170.061 Base-Backbone interact. energy: -0.044 local terms energy: -165.450616 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -588.798857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.798857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.234332 (E_RNA) where: Base-Base interactions energy: -435.536 where: short stacking energy: -170.541 Base-Backbone interact. energy: -0.041 local terms energy: -153.657326 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -568.774457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.774457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.947418 (E_RNA) where: Base-Base interactions energy: -416.507 where: short stacking energy: -157.441 Base-Backbone interact. energy: -0.054 local terms energy: -152.385631 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -570.780488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.780488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.256199 (E_RNA) where: Base-Base interactions energy: -411.023 where: short stacking energy: -153.848 Base-Backbone interact. energy: -0.163 local terms energy: -160.070254 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -45.395 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -572.550827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.550827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.995815 (E_RNA) where: Base-Base interactions energy: -422.437 where: short stacking energy: -161.921 Base-Backbone interact. energy: -0.001 local terms energy: -150.558120 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -517.896617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.896617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.078784 (E_RNA) where: Base-Base interactions energy: -376.034 where: short stacking energy: -140.359 Base-Backbone interact. energy: 0.172 local terms energy: -143.216720 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -36.954 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -499.336818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.336818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.632111 (E_RNA) where: Base-Base interactions energy: -366.753 where: short stacking energy: -132.106 Base-Backbone interact. energy: 0.055 local terms energy: -136.933591 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 4.295 (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: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -454.374059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.374059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.051683 (E_RNA) where: Base-Base interactions energy: -339.039 where: short stacking energy: -129.623 Base-Backbone interact. energy: -0.068 local terms energy: -118.944293 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -33.196 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -373.763670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.763670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.669743 (E_RNA) where: Base-Base interactions energy: -280.861 where: short stacking energy: -97.989 Base-Backbone interact. energy: 0.607 local terms energy: -109.415024 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -18.544 Dist. restrs. and SS energy: 15.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -614.839272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.839272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.107656 (E_RNA) where: Base-Base interactions energy: -443.658 where: short stacking energy: -168.502 Base-Backbone interact. energy: -0.011 local terms energy: -171.631423 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -52.559 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -600.669808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.669808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.754265 (E_RNA) where: Base-Base interactions energy: -440.537 where: short stacking energy: -169.336 Base-Backbone interact. energy: -0.321 local terms energy: -159.896110 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -596.085895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.085895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.432843 (E_RNA) where: Base-Base interactions energy: -429.247 where: short stacking energy: -167.432 Base-Backbone interact. energy: -0.000 local terms energy: -167.185912 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -567.445587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.445587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.810027 (E_RNA) where: Base-Base interactions energy: -411.824 where: short stacking energy: -157.480 Base-Backbone interact. energy: -0.001 local terms energy: -155.985246 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -580.412295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.412295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.114978 (E_RNA) where: Base-Base interactions energy: -418.697 where: short stacking energy: -163.205 Base-Backbone interact. energy: -0.160 local terms energy: -162.257918 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -571.206128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.206128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.691657 (E_RNA) where: Base-Base interactions energy: -420.636 where: short stacking energy: -163.785 Base-Backbone interact. energy: -0.123 local terms energy: -150.932994 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -505.441296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.441296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.806137 (E_RNA) where: Base-Base interactions energy: -368.989 where: short stacking energy: -138.560 Base-Backbone interact. energy: 0.626 local terms energy: -138.454544 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -498.844358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.844358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.674260 (E_RNA) where: Base-Base interactions energy: -372.551 where: short stacking energy: -138.624 Base-Backbone interact. energy: 0.297 local terms energy: -128.420448 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -441.259023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.259023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.612575 (E_RNA) where: Base-Base interactions energy: -333.035 where: short stacking energy: -125.453 Base-Backbone interact. energy: -0.116 local terms energy: -112.461655 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 4.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -377.554378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.554378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.393147 (E_RNA) where: Base-Base interactions energy: -284.884 where: short stacking energy: -101.608 Base-Backbone interact. energy: 0.378 local terms energy: -101.886955 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -27.211 Dist. restrs. and SS energy: 8.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -604.262702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.262702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.643444 (E_RNA) where: Base-Base interactions energy: -435.824 where: short stacking energy: -166.461 Base-Backbone interact. energy: -0.000 local terms energy: -168.818871 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -609.441040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.441040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.485749 (E_RNA) where: Base-Base interactions energy: -435.613 where: short stacking energy: -167.934 Base-Backbone interact. energy: -0.238 local terms energy: -173.634057 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -597.523555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.523555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.684620 (E_RNA) where: Base-Base interactions energy: -434.151 where: short stacking energy: -165.264 Base-Backbone interact. energy: -0.002 local terms energy: -163.813699 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -573.062286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.062286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.453491 (E_RNA) where: Base-Base interactions energy: -421.916 where: short stacking energy: -164.540 Base-Backbone interact. energy: -0.053 local terms energy: -152.026277 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -574.232616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.232616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.645385 (E_RNA) where: Base-Base interactions energy: -425.343 where: short stacking energy: -158.621 Base-Backbone interact. energy: -0.006 local terms energy: -149.345631 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -568.881000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.881000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.334993 (E_RNA) where: Base-Base interactions energy: -413.561 where: short stacking energy: -152.382 Base-Backbone interact. energy: -0.075 local terms energy: -155.698191 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -523.144145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.144145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.865320 (E_RNA) where: Base-Base interactions energy: -381.965 where: short stacking energy: -142.772 Base-Backbone interact. energy: -1.024 local terms energy: -140.876106 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -41.841 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -506.825961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.825961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.165593 (E_RNA) where: Base-Base interactions energy: -374.046 where: short stacking energy: -132.200 Base-Backbone interact. energy: 2.885 local terms energy: -136.004349 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -457.879843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.879843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.626001 (E_RNA) where: Base-Base interactions energy: -345.982 where: short stacking energy: -126.574 Base-Backbone interact. energy: -0.127 local terms energy: -114.516741 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -35.278 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -385.598682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.598682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.476069 (E_RNA) where: Base-Base interactions energy: -286.265 where: short stacking energy: -108.195 Base-Backbone interact. energy: -1.406 local terms energy: -105.805105 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -13.830 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -22.061 Dist. restrs. and SS energy: 7.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -605.727287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.727287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.037588 (E_RNA) where: Base-Base interactions energy: -436.287 where: short stacking energy: -169.413 Base-Backbone interact. energy: -0.001 local terms energy: -169.749175 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -35.966 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -596.670831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.670831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.040023 (E_RNA) where: Base-Base interactions energy: -432.508 where: short stacking energy: -167.855 Base-Backbone interact. energy: -0.000 local terms energy: -164.531321 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -594.478044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.478044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.683928 (E_RNA) where: Base-Base interactions energy: -431.618 where: short stacking energy: -162.598 Base-Backbone interact. energy: -0.000 local terms energy: -163.506419 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -573.424839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.424839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.667037 (E_RNA) where: Base-Base interactions energy: -413.679 where: short stacking energy: -158.873 Base-Backbone interact. energy: -0.003 local terms energy: -160.296704 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -590.875215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.875215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.943991 (E_RNA) where: Base-Base interactions energy: -436.054 where: short stacking energy: -165.603 Base-Backbone interact. energy: -0.001 local terms energy: -156.384713 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -567.792312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.792312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.937496 (E_RNA) where: Base-Base interactions energy: -413.252 where: short stacking energy: -154.816 Base-Backbone interact. energy: -0.001 local terms energy: -154.685380 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -525.540457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.540457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.715105 (E_RNA) where: Base-Base interactions energy: -385.571 where: short stacking energy: -138.351 Base-Backbone interact. energy: -0.177 local terms energy: -140.967218 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -516.955927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.955927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.126677 (E_RNA) where: Base-Base interactions energy: -386.047 where: short stacking energy: -135.833 Base-Backbone interact. energy: 0.003 local terms energy: -133.081885 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -40.256 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -453.421113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.421113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.756823 (E_RNA) where: Base-Base interactions energy: -331.574 where: short stacking energy: -129.455 Base-Backbone interact. energy: -0.406 local terms energy: -129.776414 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 8.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -384.933627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.933627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.998030 (E_RNA) where: Base-Base interactions energy: -289.613 where: short stacking energy: -106.570 Base-Backbone interact. energy: 3.088 local terms energy: -110.472725 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -22.633 Dist. restrs. and SS energy: 12.064 (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: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -597.483583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.483583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.604528 (E_RNA) where: Base-Base interactions energy: -440.187 where: short stacking energy: -165.739 Base-Backbone interact. energy: -0.001 local terms energy: -158.276119 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -590.714356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.714356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.547208 (E_RNA) where: Base-Base interactions energy: -437.650 where: short stacking energy: -165.340 Base-Backbone interact. energy: -0.003 local terms energy: -154.298113 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -586.487539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.487539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.847735 (E_RNA) where: Base-Base interactions energy: -430.245 where: short stacking energy: -162.213 Base-Backbone interact. energy: -0.053 local terms energy: -156.549585 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -584.506372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.506372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.620430 (E_RNA) where: Base-Base interactions energy: -426.991 where: short stacking energy: -161.951 Base-Backbone interact. energy: -0.002 local terms energy: -157.627859 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -568.423869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.423869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.835158 (E_RNA) where: Base-Base interactions energy: -413.173 where: short stacking energy: -152.664 Base-Backbone interact. energy: -0.016 local terms energy: -156.116989 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -567.722425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.722425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.041152 (E_RNA) where: Base-Base interactions energy: -415.222 where: short stacking energy: -162.562 Base-Backbone interact. energy: -0.042 local terms energy: -152.778089 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -532.012541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.012541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.178063 (E_RNA) where: Base-Base interactions energy: -403.882 where: short stacking energy: -142.339 Base-Backbone interact. energy: 2.187 local terms energy: -132.482952 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -41.112 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -500.435340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.435340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.624760 (E_RNA) where: Base-Base interactions energy: -366.883 where: short stacking energy: -128.523 Base-Backbone interact. energy: 0.450 local terms energy: -138.191831 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -445.379660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.379660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.471593 (E_RNA) where: Base-Base interactions energy: -328.471 where: short stacking energy: -122.350 Base-Backbone interact. energy: -0.131 local terms energy: -118.870156 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -30.805 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -377.191348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.191348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.743363 (E_RNA) where: Base-Base interactions energy: -283.651 where: short stacking energy: -101.478 Base-Backbone interact. energy: 6.627 local terms energy: -108.718530 where: bonds (distance) C4'-P energy: -11.517 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -20.402 Dist. restrs. and SS energy: 8.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -600.548203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.548203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.598160 (E_RNA) where: Base-Base interactions energy: -443.433 where: short stacking energy: -168.405 Base-Backbone interact. energy: -0.005 local terms energy: -157.159685 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -594.967716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.967716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.240946 (E_RNA) where: Base-Base interactions energy: -427.157 where: short stacking energy: -164.337 Base-Backbone interact. energy: -0.160 local terms energy: -167.924401 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -587.034028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.034028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.503376 (E_RNA) where: Base-Base interactions energy: -432.560 where: short stacking energy: -166.320 Base-Backbone interact. energy: -0.000 local terms energy: -154.943364 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -573.964896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.964896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.372995 (E_RNA) where: Base-Base interactions energy: -416.788 where: short stacking energy: -160.859 Base-Backbone interact. energy: -0.001 local terms energy: -157.583667 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -576.478770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.478770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.961209 (E_RNA) where: Base-Base interactions energy: -419.592 where: short stacking energy: -159.215 Base-Backbone interact. energy: -0.083 local terms energy: -157.286531 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -52.070 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -560.214019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.214019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.006344 (E_RNA) where: Base-Base interactions energy: -419.518 where: short stacking energy: -158.051 Base-Backbone interact. energy: -0.007 local terms energy: -141.481121 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -508.941917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.941917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.789934 (E_RNA) where: Base-Base interactions energy: -374.391 where: short stacking energy: -135.245 Base-Backbone interact. energy: -0.474 local terms energy: -138.924761 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 4.848 (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: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -522.083391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.083391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.423682 (E_RNA) where: Base-Base interactions energy: -381.134 where: short stacking energy: -133.454 Base-Backbone interact. energy: -0.314 local terms energy: -141.975987 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -40.937 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -451.878969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.878969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.717729 (E_RNA) where: Base-Base interactions energy: -337.474 where: short stacking energy: -123.930 Base-Backbone interact. energy: 0.022 local terms energy: -126.265900 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -13.777 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 11.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -370.709590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.709590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.464720 (E_RNA) where: Base-Base interactions energy: -275.482 where: short stacking energy: -99.618 Base-Backbone interact. energy: -2.693 local terms energy: -103.289777 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -25.428 Dist. restrs. and SS energy: 10.755 (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: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -597.919934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.919934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.117475 (E_RNA) where: Base-Base interactions energy: -440.092 where: short stacking energy: -170.054 Base-Backbone interact. energy: -0.001 local terms energy: -158.097523 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -591.138389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.138389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.370626 (E_RNA) where: Base-Base interactions energy: -436.746 where: short stacking energy: -166.817 Base-Backbone interact. energy: -0.000 local terms energy: -154.624061 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -594.198268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.198268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.611122 (E_RNA) where: Base-Base interactions energy: -429.082 where: short stacking energy: -168.240 Base-Backbone interact. energy: -0.177 local terms energy: -165.352638 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -580.375725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.375725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.872484 (E_RNA) where: Base-Base interactions energy: -418.681 where: short stacking energy: -155.033 Base-Backbone interact. energy: -0.211 local terms energy: -161.980065 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -585.682308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.682308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.854125 (E_RNA) where: Base-Base interactions energy: -433.935 where: short stacking energy: -167.998 Base-Backbone interact. energy: -0.004 local terms energy: -151.915373 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -515.419387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.419387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.669488 (E_RNA) where: Base-Base interactions energy: -374.410 where: short stacking energy: -140.171 Base-Backbone interact. energy: -1.518 local terms energy: -142.741967 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -40.051 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -564.875784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.875784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.137946 (E_RNA) where: Base-Base interactions energy: -417.144 where: short stacking energy: -160.296 Base-Backbone interact. energy: 1.585 local terms energy: -149.579530 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -469.357820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.357820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.521957 (E_RNA) where: Base-Base interactions energy: -348.678 where: short stacking energy: -130.198 Base-Backbone interact. energy: -0.112 local terms energy: -126.914101 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 6.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -479.325250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.325250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.734972 (E_RNA) where: Base-Base interactions energy: -350.111 where: short stacking energy: -129.912 Base-Backbone interact. energy: -0.680 local terms energy: -131.944104 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -38.919 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -341.175160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.175160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.267387 (E_RNA) where: Base-Base interactions energy: -263.271 where: short stacking energy: -98.211 Base-Backbone interact. energy: 2.723 local terms energy: -99.719922 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -25.890 Dist. restrs. and SS energy: 19.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -602.886279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.886279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.097851 (E_RNA) where: Base-Base interactions energy: -439.582 where: short stacking energy: -167.000 Base-Backbone interact. energy: -0.041 local terms energy: -163.474555 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -594.551241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.551241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.021053 (E_RNA) where: Base-Base interactions energy: -431.689 where: short stacking energy: -165.845 Base-Backbone interact. energy: -0.001 local terms energy: -163.331122 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -584.998395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.998395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.613462 (E_RNA) where: Base-Base interactions energy: -423.167 where: short stacking energy: -167.284 Base-Backbone interact. energy: -0.702 local terms energy: -161.744541 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -585.485975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.485975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.752944 (E_RNA) where: Base-Base interactions energy: -435.055 where: short stacking energy: -164.152 Base-Backbone interact. energy: -0.001 local terms energy: -151.844328 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -586.525471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.525471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.104472 (E_RNA) where: Base-Base interactions energy: -437.280 where: short stacking energy: -169.369 Base-Backbone interact. energy: -0.001 local terms energy: -149.824143 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -528.300923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.300923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.937362 (E_RNA) where: Base-Base interactions energy: -383.604 where: short stacking energy: -138.419 Base-Backbone interact. energy: 0.653 local terms energy: -145.986889 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -576.773956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.773956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.946934 (E_RNA) where: Base-Base interactions energy: -411.187 where: short stacking energy: -156.869 Base-Backbone interact. energy: -0.012 local terms energy: -165.748053 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -441.741769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.741769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.768731 (E_RNA) where: Base-Base interactions energy: -315.682 where: short stacking energy: -112.527 Base-Backbone interact. energy: -0.013 local terms energy: -134.622630 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -34.694 Dist. restrs. and SS energy: 8.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -511.419798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.419798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.449745 (E_RNA) where: Base-Base interactions energy: -386.910 where: short stacking energy: -141.414 Base-Backbone interact. energy: 0.519 local terms energy: -126.059437 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -40.329 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -349.084637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.084637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.345543 (E_RNA) where: Base-Base interactions energy: -249.901 where: short stacking energy: -85.641 Base-Backbone interact. energy: 0.241 local terms energy: -111.685699 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -6.792 tors. eta vs tors. theta energy: -24.167 Dist. restrs. and SS energy: 12.261 (S_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: 449 Temperature: 0.900000 Total energy: -601.388471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.388471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.610361 (E_RNA) where: Base-Base interactions energy: -443.285 where: short stacking energy: -171.884 Base-Backbone interact. energy: -0.001 local terms energy: -158.324191 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -595.139297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.139297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.215025 (E_RNA) where: Base-Base interactions energy: -432.799 where: short stacking energy: -166.917 Base-Backbone interact. energy: -0.156 local terms energy: -162.259880 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -46.950 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -587.953614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.953614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.509496 (E_RNA) where: Base-Base interactions energy: -432.839 where: short stacking energy: -168.705 Base-Backbone interact. energy: -0.062 local terms energy: -155.607967 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -577.558128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.558128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.069225 (E_RNA) where: Base-Base interactions energy: -422.575 where: short stacking energy: -159.045 Base-Backbone interact. energy: -0.007 local terms energy: -155.487224 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -583.616787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.616787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.876229 (E_RNA) where: Base-Base interactions energy: -426.059 where: short stacking energy: -162.245 Base-Backbone interact. energy: -0.002 local terms energy: -157.815446 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -576.991110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.991110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.183515 (E_RNA) where: Base-Base interactions energy: -424.035 where: short stacking energy: -165.740 Base-Backbone interact. energy: -0.001 local terms energy: -153.147908 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -516.411173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.411173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.104311 (E_RNA) where: Base-Base interactions energy: -372.930 where: short stacking energy: -148.226 Base-Backbone interact. energy: -0.855 local terms energy: -144.319035 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -40.600 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -496.536315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.536315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.253053 (E_RNA) where: Base-Base interactions energy: -358.549 where: short stacking energy: -132.776 Base-Backbone interact. energy: 0.154 local terms energy: -140.858049 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -440.505272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.505272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.904837 (E_RNA) where: Base-Base interactions energy: -323.868 where: short stacking energy: -120.466 Base-Backbone interact. energy: 0.566 local terms energy: -123.602907 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -29.919 Dist. restrs. and SS energy: 6.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -341.497418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.497418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.406550 (E_RNA) where: Base-Base interactions energy: -250.625 where: short stacking energy: -87.379 Base-Backbone interact. energy: -0.843 local terms energy: -105.937852 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -16.435 Dist. restrs. and SS energy: 15.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -601.832286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.832286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.177771 (E_RNA) where: Base-Base interactions energy: -434.561 where: short stacking energy: -167.689 Base-Backbone interact. energy: -0.122 local terms energy: -167.495098 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -589.621308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.621308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.670162 (E_RNA) where: Base-Base interactions energy: -436.739 where: short stacking energy: -165.456 Base-Backbone interact. energy: -0.126 local terms energy: -152.805845 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -585.243884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.243884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.120583 (E_RNA) where: Base-Base interactions energy: -421.613 where: short stacking energy: -162.741 Base-Backbone interact. energy: -0.244 local terms energy: -164.263456 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -568.223791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.223791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.300160 (E_RNA) where: Base-Base interactions energy: -416.962 where: short stacking energy: -158.235 Base-Backbone interact. energy: -0.017 local terms energy: -151.321144 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -583.326605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.326605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.925605 (E_RNA) where: Base-Base interactions energy: -419.093 where: short stacking energy: -156.647 Base-Backbone interact. energy: -0.008 local terms energy: -164.824700 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -561.016929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.016929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.644261 (E_RNA) where: Base-Base interactions energy: -414.217 where: short stacking energy: -155.345 Base-Backbone interact. energy: -0.006 local terms energy: -147.421442 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -45.186 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -502.753259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.753259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.431024 (E_RNA) where: Base-Base interactions energy: -374.752 where: short stacking energy: -136.338 Base-Backbone interact. energy: 0.708 local terms energy: -133.387299 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 4.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -509.389379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.389379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.256631 (E_RNA) where: Base-Base interactions energy: -382.325 where: short stacking energy: -136.067 Base-Backbone interact. energy: 0.370 local terms energy: -130.301422 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -37.265 Dist. restrs. and SS energy: 2.867 (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: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -449.635499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.635499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.106366 (E_RNA) where: Base-Base interactions energy: -313.553 where: short stacking energy: -116.284 Base-Backbone interact. energy: -0.071 local terms energy: -141.925536 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -32.959 Dist. restrs. and SS energy: 5.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -332.468761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.468761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.932152 (E_RNA) where: Base-Base interactions energy: -249.859 where: short stacking energy: -87.130 Base-Backbone interact. energy: -1.328 local terms energy: -94.745491 where: bonds (distance) C4'-P energy: -11.544 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -17.453 Dist. restrs. and SS energy: 13.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -596.867370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.867370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.435525 (E_RNA) where: Base-Base interactions energy: -431.976 where: short stacking energy: -163.794 Base-Backbone interact. energy: -0.211 local terms energy: -166.302094 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -595.513339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.513339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.645316 (E_RNA) where: Base-Base interactions energy: -434.045 where: short stacking energy: -162.053 Base-Backbone interact. energy: -0.413 local terms energy: -161.187276 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -584.871072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.871072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.106867 (E_RNA) where: Base-Base interactions energy: -425.114 where: short stacking energy: -159.495 Base-Backbone interact. energy: -0.000 local terms energy: -159.992639 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -589.782646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.782646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.504032 (E_RNA) where: Base-Base interactions energy: -434.312 where: short stacking energy: -166.306 Base-Backbone interact. energy: -0.003 local terms energy: -156.400123 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -565.055568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.055568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.604691 (E_RNA) where: Base-Base interactions energy: -419.086 where: short stacking energy: -159.642 Base-Backbone interact. energy: -0.010 local terms energy: -146.509163 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -563.969733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.969733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.561775 (E_RNA) where: Base-Base interactions energy: -415.645 where: short stacking energy: -157.320 Base-Backbone interact. energy: -0.003 local terms energy: -148.913461 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -500.347041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.347041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.702220 (E_RNA) where: Base-Base interactions energy: -370.366 where: short stacking energy: -131.732 Base-Backbone interact. energy: 0.362 local terms energy: -131.697544 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -37.242 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -502.056498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.056498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.645413 (E_RNA) where: Base-Base interactions energy: -378.643 where: short stacking energy: -143.626 Base-Backbone interact. energy: -1.428 local terms energy: -129.574726 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -35.328 Dist. restrs. and SS energy: 7.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -449.638682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.638682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.311529 (E_RNA) where: Base-Base interactions energy: -327.969 where: short stacking energy: -113.826 Base-Backbone interact. energy: -0.239 local terms energy: -127.103515 where: bonds (distance) C4'-P energy: -13.649 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -34.402 Dist. restrs. and SS energy: 5.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -344.625835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.625835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.530853 (E_RNA) where: Base-Base interactions energy: -261.300 where: short stacking energy: -98.983 Base-Backbone interact. energy: 2.588 local terms energy: -94.818394 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -7.420 tors. eta vs tors. theta energy: -22.804 Dist. restrs. and SS energy: 8.905 (S_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: 452 Temperature: 0.900000 Total energy: -602.788104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.788104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.184302 (E_RNA) where: Base-Base interactions energy: -437.523 where: short stacking energy: -168.960 Base-Backbone interact. energy: -0.001 local terms energy: -166.135931 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -595.526034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.526034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.609913 (E_RNA) where: Base-Base interactions energy: -433.955 where: short stacking energy: -167.698 Base-Backbone interact. energy: -0.002 local terms energy: -161.653212 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -52.666 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -589.213047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.213047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.323479 (E_RNA) where: Base-Base interactions energy: -435.175 where: short stacking energy: -164.363 Base-Backbone interact. energy: -0.001 local terms energy: -155.115043 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -584.834409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.834409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.173088 (E_RNA) where: Base-Base interactions energy: -427.598 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.009 local terms energy: -157.566503 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -569.734154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.734154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.901470 (E_RNA) where: Base-Base interactions energy: -414.747 where: short stacking energy: -151.619 Base-Backbone interact. energy: -0.001 local terms energy: -155.152790 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -45.178 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -568.718080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.718080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.212756 (E_RNA) where: Base-Base interactions energy: -426.419 where: short stacking energy: -162.373 Base-Backbone interact. energy: -0.534 local terms energy: -142.259132 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -508.627040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.627040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.844050 (E_RNA) where: Base-Base interactions energy: -374.133 where: short stacking energy: -133.964 Base-Backbone interact. energy: 1.497 local terms energy: -139.208091 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -40.259 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -498.495976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.495976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.665550 (E_RNA) where: Base-Base interactions energy: -377.097 where: short stacking energy: -139.319 Base-Backbone interact. energy: -0.138 local terms energy: -126.430326 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 5.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -480.089083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.089083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.134422 (E_RNA) where: Base-Base interactions energy: -359.205 where: short stacking energy: -132.598 Base-Backbone interact. energy: 0.043 local terms energy: -124.972237 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -32.692 Dist. restrs. and SS energy: 4.045 (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: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -354.456778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.456778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.217045 (E_RNA) where: Base-Base interactions energy: -264.648 where: short stacking energy: -98.433 Base-Backbone interact. energy: -1.050 local terms energy: -103.518759 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -12.821 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -27.356 Dist. restrs. and SS energy: 14.760 (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: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -608.278277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.278277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.727193 (E_RNA) where: Base-Base interactions energy: -443.049 where: short stacking energy: -171.197 Base-Backbone interact. energy: -0.002 local terms energy: -165.676224 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -596.524390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.524390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.934076 (E_RNA) where: Base-Base interactions energy: -435.319 where: short stacking energy: -165.128 Base-Backbone interact. energy: -0.041 local terms energy: -162.166000 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -596.775848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.775848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.986052 (E_RNA) where: Base-Base interactions energy: -436.357 where: short stacking energy: -164.157 Base-Backbone interact. energy: -0.248 local terms energy: -160.636085 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -575.688379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.688379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.137056 (E_RNA) where: Base-Base interactions energy: -425.414 where: short stacking energy: -159.642 Base-Backbone interact. energy: -0.003 local terms energy: -150.719470 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -576.732549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.732549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.413523 (E_RNA) where: Base-Base interactions energy: -419.411 where: short stacking energy: -162.553 Base-Backbone interact. energy: -0.001 local terms energy: -158.001213 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -567.557801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.557801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.122695 (E_RNA) where: Base-Base interactions energy: -417.828 where: short stacking energy: -156.143 Base-Backbone interact. energy: -0.005 local terms energy: -150.289444 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -507.731052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.731052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.799570 (E_RNA) where: Base-Base interactions energy: -374.547 where: short stacking energy: -127.309 Base-Backbone interact. energy: -0.025 local terms energy: -134.227448 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -509.160711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.160711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.598919 (E_RNA) where: Base-Base interactions energy: -391.243 where: short stacking energy: -141.465 Base-Backbone interact. energy: 1.295 local terms energy: -119.650999 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -10.916 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -449.032818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.032818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.674628 (E_RNA) where: Base-Base interactions energy: -343.084 where: short stacking energy: -127.928 Base-Backbone interact. energy: 3.926 local terms energy: -118.516971 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -34.706 Dist. restrs. and SS energy: 8.642 (S_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: 453 Temperature: 1.350000 Total energy: -366.030566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.030566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.833883 (E_RNA) where: Base-Base interactions energy: -282.004 where: short stacking energy: -95.487 Base-Backbone interact. energy: -0.731 local terms energy: -96.099005 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -23.480 Dist. restrs. and SS energy: 12.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -608.511206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.511206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.581654 (E_RNA) where: Base-Base interactions energy: -444.830 where: short stacking energy: -166.448 Base-Backbone interact. energy: -0.217 local terms energy: -163.535331 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -602.050286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.050286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.050286 (E_RNA) where: Base-Base interactions energy: -435.902 where: short stacking energy: -164.122 Base-Backbone interact. energy: -0.588 local terms energy: -167.382128 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.822 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -594.924839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.924839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.036761 (E_RNA) where: Base-Base interactions energy: -435.310 where: short stacking energy: -165.230 Base-Backbone interact. energy: -0.001 local terms energy: -159.802843 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -577.454475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.454475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.715928 (E_RNA) where: Base-Base interactions energy: -430.360 where: short stacking energy: -162.854 Base-Backbone interact. energy: -0.027 local terms energy: -147.328805 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -571.010475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.010475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.340494 (E_RNA) where: Base-Base interactions energy: -421.852 where: short stacking energy: -163.820 Base-Backbone interact. energy: -0.001 local terms energy: -149.487096 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -568.271162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.271162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.534282 (E_RNA) where: Base-Base interactions energy: -420.108 where: short stacking energy: -164.941 Base-Backbone interact. energy: -0.212 local terms energy: -149.715500 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.501 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -516.711302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.711302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.127641 (E_RNA) where: Base-Base interactions energy: -382.396 where: short stacking energy: -131.412 Base-Backbone interact. energy: 4.137 local terms energy: -139.414569 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -41.201 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -508.514231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.514231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.129350 (E_RNA) where: Base-Base interactions energy: -378.022 where: short stacking energy: -138.431 Base-Backbone interact. energy: 0.730 local terms energy: -134.837333 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 3.615 (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: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -439.670509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.670509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.838196 (E_RNA) where: Base-Base interactions energy: -333.315 where: short stacking energy: -112.956 Base-Backbone interact. energy: 0.508 local terms energy: -114.030578 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -31.336 Dist. restrs. and SS energy: 7.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -342.333408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.333408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.970972 (E_RNA) where: Base-Base interactions energy: -231.543 where: short stacking energy: -84.771 Base-Backbone interact. energy: -0.512 local terms energy: -116.916865 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -23.784 Dist. restrs. and SS energy: 6.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -607.514921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.514921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.836437 (E_RNA) where: Base-Base interactions energy: -436.552 where: short stacking energy: -173.549 Base-Backbone interact. energy: -0.156 local terms energy: -171.128294 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -594.319226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.319226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.479584 (E_RNA) where: Base-Base interactions energy: -422.302 where: short stacking energy: -164.277 Base-Backbone interact. energy: -0.001 local terms energy: -172.583211 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -595.734925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.734925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.216174 (E_RNA) where: Base-Base interactions energy: -431.707 where: short stacking energy: -165.179 Base-Backbone interact. energy: -0.041 local terms energy: -164.467611 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -578.056008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.056008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.687083 (E_RNA) where: Base-Base interactions energy: -420.652 where: short stacking energy: -161.611 Base-Backbone interact. energy: -0.000 local terms energy: -158.035022 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -587.826695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.826695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.981253 (E_RNA) where: Base-Base interactions energy: -433.584 where: short stacking energy: -166.975 Base-Backbone interact. energy: -0.001 local terms energy: -154.396636 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -563.888073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.888073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.364871 (E_RNA) where: Base-Base interactions energy: -416.050 where: short stacking energy: -160.515 Base-Backbone interact. energy: -0.433 local terms energy: -147.882801 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -498.382833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.382833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.601889 (E_RNA) where: Base-Base interactions energy: -366.328 where: short stacking energy: -131.663 Base-Backbone interact. energy: -0.431 local terms energy: -132.842180 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -32.261 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -485.289103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.289103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.246506 (E_RNA) where: Base-Base interactions energy: -354.166 where: short stacking energy: -128.127 Base-Backbone interact. energy: -0.915 local terms energy: -132.165647 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -435.301111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.301111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.688700 (E_RNA) where: Base-Base interactions energy: -329.954 where: short stacking energy: -118.897 Base-Backbone interact. energy: -0.020 local terms energy: -110.715003 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -28.848 Dist. restrs. and SS energy: 5.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -362.842592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.842592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.311988 (E_RNA) where: Base-Base interactions energy: -257.266 where: short stacking energy: -91.131 Base-Backbone interact. energy: 2.231 local terms energy: -115.276993 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -21.336 Dist. restrs. and SS energy: 7.469 (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: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -604.891820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.891820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.255985 (E_RNA) where: Base-Base interactions energy: -433.680 where: short stacking energy: -165.589 Base-Backbone interact. energy: -0.001 local terms energy: -172.306362 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -600.134764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.134764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.379790 (E_RNA) where: Base-Base interactions energy: -436.071 where: short stacking energy: -160.637 Base-Backbone interact. energy: -0.002 local terms energy: -164.955439 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -587.547529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.547529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.690351 (E_RNA) where: Base-Base interactions energy: -429.445 where: short stacking energy: -166.122 Base-Backbone interact. energy: -0.123 local terms energy: -158.121650 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -597.226662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.226662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.317761 (E_RNA) where: Base-Base interactions energy: -440.825 where: short stacking energy: -167.914 Base-Backbone interact. energy: -0.289 local terms energy: -156.203834 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -562.769723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.769723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.201707 (E_RNA) where: Base-Base interactions energy: -414.464 where: short stacking energy: -156.260 Base-Backbone interact. energy: -0.031 local terms energy: -148.706958 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -563.446287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.446287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.830855 (E_RNA) where: Base-Base interactions energy: -408.584 where: short stacking energy: -153.959 Base-Backbone interact. energy: 0.228 local terms energy: -155.475401 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -516.332951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.332951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.250476 (E_RNA) where: Base-Base interactions energy: -383.661 where: short stacking energy: -140.034 Base-Backbone interact. energy: 1.555 local terms energy: -137.144547 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -491.155495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.155495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.315346 (E_RNA) where: Base-Base interactions energy: -373.856 where: short stacking energy: -138.579 Base-Backbone interact. energy: -0.780 local terms energy: -118.679893 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -425.063000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.063000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.602045 (E_RNA) where: Base-Base interactions energy: -305.981 where: short stacking energy: -104.176 Base-Backbone interact. energy: -0.588 local terms energy: -122.033499 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -29.858 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -390.355727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.355727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.547950 (E_RNA) where: Base-Base interactions energy: -292.980 where: short stacking energy: -103.939 Base-Backbone interact. energy: 3.022 local terms energy: -107.590833 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -22.066 Dist. restrs. and SS energy: 7.192 (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: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -605.855563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.855563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.048789 (E_RNA) where: Base-Base interactions energy: -433.299 where: short stacking energy: -166.830 Base-Backbone interact. energy: -0.132 local terms energy: -172.927737 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -598.991524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.991524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.024508 (E_RNA) where: Base-Base interactions energy: -444.376 where: short stacking energy: -170.941 Base-Backbone interact. energy: -0.291 local terms energy: -154.357350 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -586.777213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.777213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.479339 (E_RNA) where: Base-Base interactions energy: -425.706 where: short stacking energy: -166.523 Base-Backbone interact. energy: 1.052 local terms energy: -162.825622 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -593.347735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.347735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.818385 (E_RNA) where: Base-Base interactions energy: -434.676 where: short stacking energy: -169.612 Base-Backbone interact. energy: -0.001 local terms energy: -159.141487 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -574.913143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.913143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.174470 (E_RNA) where: Base-Base interactions energy: -417.932 where: short stacking energy: -162.289 Base-Backbone interact. energy: -0.018 local terms energy: -157.224584 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -572.141642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.141642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.208703 (E_RNA) where: Base-Base interactions energy: -416.303 where: short stacking energy: -156.556 Base-Backbone interact. energy: -0.004 local terms energy: -155.901326 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -496.223571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.223571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.752956 (E_RNA) where: Base-Base interactions energy: -376.607 where: short stacking energy: -131.011 Base-Backbone interact. energy: -1.145 local terms energy: -125.000779 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -35.305 Dist. restrs. and SS energy: 6.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -494.633496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.633496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.500124 (E_RNA) where: Base-Base interactions energy: -365.116 where: short stacking energy: -129.969 Base-Backbone interact. energy: 1.982 local terms energy: -135.412673 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -33.761 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -425.138397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.138397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.312100 (E_RNA) where: Base-Base interactions energy: -315.863 where: short stacking energy: -115.071 Base-Backbone interact. energy: 0.001 local terms energy: -115.450047 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -28.557 Dist. restrs. and SS energy: 6.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -363.383897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.383897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.944812 (E_RNA) where: Base-Base interactions energy: -267.261 where: short stacking energy: -96.651 Base-Backbone interact. energy: 1.684 local terms energy: -113.366970 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -22.256 Dist. restrs. and SS energy: 15.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -604.325963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.325963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.556359 (E_RNA) where: Base-Base interactions energy: -437.782 where: short stacking energy: -169.088 Base-Backbone interact. energy: -0.157 local terms energy: -167.578109 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -596.974867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.974867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.037062 (E_RNA) where: Base-Base interactions energy: -429.335 where: short stacking energy: -166.838 Base-Backbone interact. energy: -0.578 local terms energy: -167.124928 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -594.900295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.900295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.167322 (E_RNA) where: Base-Base interactions energy: -431.401 where: short stacking energy: -164.229 Base-Backbone interact. energy: -0.576 local terms energy: -163.190385 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -578.764167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.764167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.383686 (E_RNA) where: Base-Base interactions energy: -424.757 where: short stacking energy: -160.661 Base-Backbone interact. energy: 0.106 local terms energy: -154.732877 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -52.586 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -580.335355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.335355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.923439 (E_RNA) where: Base-Base interactions energy: -423.112 where: short stacking energy: -157.594 Base-Backbone interact. energy: -0.002 local terms energy: -158.151110 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -561.395664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.395664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.678443 (E_RNA) where: Base-Base interactions energy: -417.388 where: short stacking energy: -159.817 Base-Backbone interact. energy: -0.212 local terms energy: -144.078910 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -503.878085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.878085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.224854 (E_RNA) where: Base-Base interactions energy: -377.734 where: short stacking energy: -136.932 Base-Backbone interact. energy: -0.139 local terms energy: -130.351295 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 4.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -527.183913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.183913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.129478 (E_RNA) where: Base-Base interactions energy: -391.011 where: short stacking energy: -150.052 Base-Backbone interact. energy: 1.270 local terms energy: -139.388772 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -41.697 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -434.944050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.944050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.252989 (E_RNA) where: Base-Base interactions energy: -321.697 where: short stacking energy: -118.453 Base-Backbone interact. energy: 1.537 local terms energy: -123.092956 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -31.337 Dist. restrs. and SS energy: 8.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -320.345674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.345674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.260074 (E_RNA) where: Base-Base interactions energy: -244.779 where: short stacking energy: -75.873 Base-Backbone interact. energy: 1.722 local terms energy: -87.203050 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -7.931 tors. eta vs tors. theta energy: -17.413 Dist. restrs. and SS energy: 9.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -602.876103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.876103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.992609 (E_RNA) where: Base-Base interactions energy: -432.499 where: short stacking energy: -166.882 Base-Backbone interact. energy: -0.000 local terms energy: -170.493642 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -594.498261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.498261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.963470 (E_RNA) where: Base-Base interactions energy: -435.250 where: short stacking energy: -168.877 Base-Backbone interact. energy: -0.074 local terms energy: -159.639061 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -582.787689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.787689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.949180 (E_RNA) where: Base-Base interactions energy: -432.225 where: short stacking energy: -166.048 Base-Backbone interact. energy: -0.008 local terms energy: -150.716015 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -586.773390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.773390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.935972 (E_RNA) where: Base-Base interactions energy: -437.285 where: short stacking energy: -165.609 Base-Backbone interact. energy: -0.003 local terms energy: -149.648608 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -587.475836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.475836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.967400 (E_RNA) where: Base-Base interactions energy: -427.102 where: short stacking energy: -168.135 Base-Backbone interact. energy: -0.001 local terms energy: -160.865098 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -578.336034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.336034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.736493 (E_RNA) where: Base-Base interactions energy: -420.301 where: short stacking energy: -158.688 Base-Backbone interact. energy: -0.075 local terms energy: -158.361204 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -506.622424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.622424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.831539 (E_RNA) where: Base-Base interactions energy: -368.938 where: short stacking energy: -131.659 Base-Backbone interact. energy: -0.320 local terms energy: -138.573260 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -36.569 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -518.564806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.564806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.802858 (E_RNA) where: Base-Base interactions energy: -378.636 where: short stacking energy: -140.734 Base-Backbone interact. energy: 0.441 local terms energy: -141.607860 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -42.685 Dist. restrs. and SS energy: 1.238 (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: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -466.768879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.768879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.454664 (E_RNA) where: Base-Base interactions energy: -354.198 where: short stacking energy: -129.833 Base-Backbone interact. energy: -0.083 local terms energy: -115.173654 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -314.624368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.624368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.432136 (E_RNA) where: Base-Base interactions energy: -235.235 where: short stacking energy: -94.432 Base-Backbone interact. energy: -0.994 local terms energy: -91.203151 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -12.465 Dist. restrs. and SS energy: 12.808 (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: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -600.131812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.131812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.515035 (E_RNA) where: Base-Base interactions energy: -437.049 where: short stacking energy: -165.752 Base-Backbone interact. energy: -0.045 local terms energy: -163.421758 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -604.166159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.166159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.480443 (E_RNA) where: Base-Base interactions energy: -433.274 where: short stacking energy: -169.486 Base-Backbone interact. energy: -0.041 local terms energy: -171.165831 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -52.074 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -583.234838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.234838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.986136 (E_RNA) where: Base-Base interactions energy: -425.089 where: short stacking energy: -159.101 Base-Backbone interact. energy: -0.001 local terms energy: -158.896820 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -588.007528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.007528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.573711 (E_RNA) where: Base-Base interactions energy: -426.937 where: short stacking energy: -163.459 Base-Backbone interact. energy: -0.122 local terms energy: -161.560247 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -580.403435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.403435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.591788 (E_RNA) where: Base-Base interactions energy: -428.851 where: short stacking energy: -161.804 Base-Backbone interact. energy: -0.436 local terms energy: -151.304406 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -577.558462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.558462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.885808 (E_RNA) where: Base-Base interactions energy: -420.250 where: short stacking energy: -161.127 Base-Backbone interact. energy: -0.001 local terms energy: -157.635532 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -515.509399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.509399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.203756 (E_RNA) where: Base-Base interactions energy: -371.262 where: short stacking energy: -130.231 Base-Backbone interact. energy: -0.753 local terms energy: -145.187963 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -488.455545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.455545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.954014 (E_RNA) where: Base-Base interactions energy: -363.606 where: short stacking energy: -129.921 Base-Backbone interact. energy: 3.338 local terms energy: -129.685389 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -476.888287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.888287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.973213 (E_RNA) where: Base-Base interactions energy: -363.607 where: short stacking energy: -127.132 Base-Backbone interact. energy: -0.068 local terms energy: -115.297885 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -334.005077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.005077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.705434 (E_RNA) where: Base-Base interactions energy: -226.428 where: short stacking energy: -88.715 Base-Backbone interact. energy: -0.644 local terms energy: -119.633494 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 12.700 (S_DIST_RNA) chem. 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: -613.094492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.094492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.349703 (E_RNA) where: Base-Base interactions energy: -439.146 where: short stacking energy: -165.718 Base-Backbone interact. energy: -0.003 local terms energy: -174.200159 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -52.284 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -593.832060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.832060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.047123 (E_RNA) where: Base-Base interactions energy: -438.297 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.004 local terms energy: -155.746782 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -592.892892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.892892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.119569 (E_RNA) where: Base-Base interactions energy: -437.867 where: short stacking energy: -167.945 Base-Backbone interact. energy: -0.001 local terms energy: -155.839654 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -582.660038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.660038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.316655 (E_RNA) where: Base-Base interactions energy: -425.951 where: short stacking energy: -162.943 Base-Backbone interact. energy: -0.011 local terms energy: -157.402494 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -580.924708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.924708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.536606 (E_RNA) where: Base-Base interactions energy: -423.682 where: short stacking energy: -160.542 Base-Backbone interact. energy: -0.329 local terms energy: -157.525236 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -572.803685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.803685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.194813 (E_RNA) where: Base-Base interactions energy: -422.719 where: short stacking energy: -159.818 Base-Backbone interact. energy: -0.212 local terms energy: -150.263606 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -515.382911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.382911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.274493 (E_RNA) where: Base-Base interactions energy: -377.835 where: short stacking energy: -134.078 Base-Backbone interact. energy: 1.722 local terms energy: -140.161290 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -497.878186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.878186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.557320 (E_RNA) where: Base-Base interactions energy: -366.687 where: short stacking energy: -140.687 Base-Backbone interact. energy: 0.349 local terms energy: -136.725335 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -35.710 Dist. restrs. and SS energy: 4.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -468.007048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.007048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.544467 (E_RNA) where: Base-Base interactions energy: -341.474 where: short stacking energy: -121.033 Base-Backbone interact. energy: -0.005 local terms energy: -130.065293 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -35.693 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -336.978845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.978845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.703169 (E_RNA) where: Base-Base interactions energy: -266.814 where: short stacking energy: -92.844 Base-Backbone interact. energy: 7.514 local terms energy: -93.403675 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -23.817 Dist. restrs. and SS energy: 15.724 (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: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -605.254273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.254273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.507783 (E_RNA) where: Base-Base interactions energy: -438.848 where: short stacking energy: -171.591 Base-Backbone interact. energy: -0.000 local terms energy: -166.658995 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -599.141513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.141513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.702542 (E_RNA) where: Base-Base interactions energy: -435.546 where: short stacking energy: -161.399 Base-Backbone interact. energy: -0.003 local terms energy: -164.345567 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -595.471985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.471985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.769492 (E_RNA) where: Base-Base interactions energy: -437.142 where: short stacking energy: -163.358 Base-Backbone interact. energy: -0.166 local terms energy: -158.562066 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -576.113068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.113068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.389798 (E_RNA) where: Base-Base interactions energy: -422.976 where: short stacking energy: -156.643 Base-Backbone interact. energy: -0.002 local terms energy: -153.411216 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -591.782565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.782565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.212333 (E_RNA) where: Base-Base interactions energy: -429.505 where: short stacking energy: -166.078 Base-Backbone interact. energy: -0.575 local terms energy: -162.133089 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -584.479114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.479114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.849482 (E_RNA) where: Base-Base interactions energy: -429.061 where: short stacking energy: -168.172 Base-Backbone interact. energy: -0.000 local terms energy: -155.788734 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -522.445611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.445611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.485240 (E_RNA) where: Base-Base interactions energy: -389.709 where: short stacking energy: -148.658 Base-Backbone interact. energy: 7.101 local terms energy: -142.877427 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -489.590107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.590107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.650787 (E_RNA) where: Base-Base interactions energy: -352.738 where: short stacking energy: -129.045 Base-Backbone interact. energy: 0.337 local terms energy: -142.735660 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -35.898 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -469.155081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.155081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.230190 (E_RNA) where: Base-Base interactions energy: -348.539 where: short stacking energy: -128.007 Base-Backbone interact. energy: -0.200 local terms energy: -122.491555 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -35.292 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -360.978190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.978190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.185571 (E_RNA) where: Base-Base interactions energy: -264.522 where: short stacking energy: -95.185 Base-Backbone interact. energy: -1.125 local terms energy: -106.538723 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -25.308 Dist. restrs. and SS energy: 11.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -600.651174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.651174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.759458 (E_RNA) where: Base-Base interactions energy: -435.587 where: short stacking energy: -167.884 Base-Backbone interact. energy: -0.239 local terms energy: -164.933671 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -593.986026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.986026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.578327 (E_RNA) where: Base-Base interactions energy: -430.332 where: short stacking energy: -164.352 Base-Backbone interact. energy: 0.402 local terms energy: -164.647711 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -587.107143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.107143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.453887 (E_RNA) where: Base-Base interactions energy: -433.287 where: short stacking energy: -161.047 Base-Backbone interact. energy: -0.000 local terms energy: -154.885023 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -583.025007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.025007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.443633 (E_RNA) where: Base-Base interactions energy: -427.043 where: short stacking energy: -169.477 Base-Backbone interact. energy: -0.001 local terms energy: -156.399843 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -578.870483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.870483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.125577 (E_RNA) where: Base-Base interactions energy: -428.055 where: short stacking energy: -162.856 Base-Backbone interact. energy: -0.029 local terms energy: -151.041938 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -574.604311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.604311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.840164 (E_RNA) where: Base-Base interactions energy: -420.609 where: short stacking energy: -166.745 Base-Backbone interact. energy: -0.000 local terms energy: -154.230840 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -524.154061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.154061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.377266 (E_RNA) where: Base-Base interactions energy: -383.672 where: short stacking energy: -131.523 Base-Backbone interact. energy: -0.734 local terms energy: -139.971392 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -37.160 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -481.186992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.186992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.184929 (E_RNA) where: Base-Base interactions energy: -353.594 where: short stacking energy: -128.439 Base-Backbone interact. energy: -0.062 local terms energy: -130.528967 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -34.793 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -464.684229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.684229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.251068 (E_RNA) where: Base-Base interactions energy: -354.952 where: short stacking energy: -123.618 Base-Backbone interact. energy: 3.618 local terms energy: -119.765307 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -34.129 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.848 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -348.736066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.736066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.040832 (E_RNA) where: Base-Base interactions energy: -270.498 where: short stacking energy: -93.346 Base-Backbone interact. energy: 5.906 local terms energy: -97.448616 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -23.059 Dist. restrs. and SS energy: 13.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -604.999239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.999239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.344197 (E_RNA) where: Base-Base interactions energy: -434.519 where: short stacking energy: -169.046 Base-Backbone interact. energy: -0.001 local terms energy: -171.132351 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -592.746236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.746236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.202154 (E_RNA) where: Base-Base interactions energy: -428.795 where: short stacking energy: -169.606 Base-Backbone interact. energy: -0.242 local terms energy: -164.165394 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -590.186435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.186435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.701652 (E_RNA) where: Base-Base interactions energy: -425.635 where: short stacking energy: -166.220 Base-Backbone interact. energy: -0.042 local terms energy: -165.024891 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -588.630115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.630115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.020548 (E_RNA) where: Base-Base interactions energy: -420.902 where: short stacking energy: -158.814 Base-Backbone interact. energy: -0.158 local terms energy: -167.960700 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -572.887303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.887303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.513365 (E_RNA) where: Base-Base interactions energy: -422.813 where: short stacking energy: -161.946 Base-Backbone interact. energy: -0.211 local terms energy: -150.489812 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -44.546 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -563.009180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.009180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.738757 (E_RNA) where: Base-Base interactions energy: -426.220 where: short stacking energy: -166.347 Base-Backbone interact. energy: -0.612 local terms energy: -137.169615 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -507.188324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.188324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.997393 (E_RNA) where: Base-Base interactions energy: -370.608 where: short stacking energy: -145.280 Base-Backbone interact. energy: 0.075 local terms energy: -141.463870 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -39.007 Dist. restrs. and SS energy: 4.809 (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: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -464.231437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.231437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.283597 (E_RNA) where: Base-Base interactions energy: -343.570 where: short stacking energy: -129.456 Base-Backbone interact. energy: -0.211 local terms energy: -125.584797 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -29.495 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -467.565811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.565811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.198504 (E_RNA) where: Base-Base interactions energy: -351.480 where: short stacking energy: -132.782 Base-Backbone interact. energy: 2.158 local terms energy: -122.876617 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 4.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -393.368509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.368509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.931572 (E_RNA) where: Base-Base interactions energy: -295.940 where: short stacking energy: -112.653 Base-Backbone interact. energy: -0.283 local terms energy: -109.708506 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -23.332 Dist. restrs. and SS energy: 12.563 (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: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -604.340773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.340773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.467530 (E_RNA) where: Base-Base interactions energy: -437.334 where: short stacking energy: -168.730 Base-Backbone interact. energy: -0.001 local terms energy: -167.132463 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -53.506 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -604.899348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.899348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.231898 (E_RNA) where: Base-Base interactions energy: -446.913 where: short stacking energy: -172.252 Base-Backbone interact. energy: -0.290 local terms energy: -158.029000 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -592.563680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.563680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.810900 (E_RNA) where: Base-Base interactions energy: -432.435 where: short stacking energy: -170.696 Base-Backbone interact. energy: -0.005 local terms energy: -160.370275 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -584.160940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.160940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.790318 (E_RNA) where: Base-Base interactions energy: -419.562 where: short stacking energy: -161.722 Base-Backbone interact. energy: -0.695 local terms energy: -164.802525 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -575.036328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.036328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.589951 (E_RNA) where: Base-Base interactions energy: -420.295 where: short stacking energy: -168.208 Base-Backbone interact. energy: -0.001 local terms energy: -155.294757 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -556.353036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.353036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.390245 (E_RNA) where: Base-Base interactions energy: -405.381 where: short stacking energy: -150.741 Base-Backbone interact. energy: -0.003 local terms energy: -152.005491 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -46.116 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -508.259861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.259861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.351171 (E_RNA) where: Base-Base interactions energy: -382.895 where: short stacking energy: -131.625 Base-Backbone interact. energy: -0.165 local terms energy: -126.290993 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: 1.091 (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: 465 Temperature: 1.250000 Total energy: -463.308012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.308012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.491512 (E_RNA) where: Base-Base interactions energy: -356.968 where: short stacking energy: -119.324 Base-Backbone interact. energy: -0.009 local terms energy: -111.036008 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.522 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -485.396739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.396739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.833305 (E_RNA) where: Base-Base interactions energy: -360.877 where: short stacking energy: -133.997 Base-Backbone interact. energy: -0.442 local terms energy: -131.023475 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 5.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.510 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -341.584437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.584437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.898938 (E_RNA) where: Base-Base interactions energy: -253.426 where: short stacking energy: -84.336 Base-Backbone interact. energy: 3.662 local terms energy: -103.134913 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -19.124 Dist. restrs. and SS energy: 11.315 (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: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -607.650719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.650719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.198456 (E_RNA) where: Base-Base interactions energy: -441.822 where: short stacking energy: -170.684 Base-Backbone interact. energy: -0.007 local terms energy: -166.370162 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -600.664855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.664855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.034957 (E_RNA) where: Base-Base interactions energy: -431.511 where: short stacking energy: -164.087 Base-Backbone interact. energy: -0.030 local terms energy: -169.494228 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -596.251636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.251636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.782067 (E_RNA) where: Base-Base interactions energy: -432.119 where: short stacking energy: -167.281 Base-Backbone interact. energy: -0.006 local terms energy: -164.657564 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -578.675457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.675457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.884798 (E_RNA) where: Base-Base interactions energy: -422.927 where: short stacking energy: -158.762 Base-Backbone interact. energy: -0.001 local terms energy: -155.957732 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -569.958195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.958195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.479239 (E_RNA) where: Base-Base interactions energy: -418.046 where: short stacking energy: -157.159 Base-Backbone interact. energy: -0.075 local terms energy: -152.357899 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -535.816850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.816850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.273174 (E_RNA) where: Base-Base interactions energy: -406.969 where: short stacking energy: -149.377 Base-Backbone interact. energy: -0.009 local terms energy: -131.325246 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -42.824 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.030 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -523.399430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.399430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.257696 (E_RNA) where: Base-Base interactions energy: -391.762 where: short stacking energy: -136.903 Base-Backbone interact. energy: -0.607 local terms energy: -131.887996 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -473.087309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.087309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.917719 (E_RNA) where: Base-Base interactions energy: -355.886 where: short stacking energy: -128.262 Base-Backbone interact. energy: -1.220 local terms energy: -122.271010 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -31.629 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.460 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -479.137206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.137206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.383874 (E_RNA) where: Base-Base interactions energy: -351.201 where: short stacking energy: -124.452 Base-Backbone interact. energy: -0.059 local terms energy: -134.767666 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 6.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -365.916138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.916138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.909196 (E_RNA) where: Base-Base interactions energy: -290.717 where: short stacking energy: -102.239 Base-Backbone interact. energy: 0.882 local terms energy: -88.074061 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -11.412 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -22.361 Dist. restrs. and SS energy: 11.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -602.443416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.443416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.901273 (E_RNA) where: Base-Base interactions energy: -437.240 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.001 local terms energy: -165.660386 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -52.112 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -594.598284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.598284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.918808 (E_RNA) where: Base-Base interactions energy: -436.068 where: short stacking energy: -164.360 Base-Backbone interact. energy: 0.053 local terms energy: -158.904064 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -591.990225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.990225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.200475 (E_RNA) where: Base-Base interactions energy: -437.804 where: short stacking energy: -166.212 Base-Backbone interact. energy: -0.023 local terms energy: -155.118269 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -574.694955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.694955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.430354 (E_RNA) where: Base-Base interactions energy: -411.011 where: short stacking energy: -159.237 Base-Backbone interact. energy: -0.003 local terms energy: -164.415949 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -577.530656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.530656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.836290 (E_RNA) where: Base-Base interactions energy: -431.051 where: short stacking energy: -162.504 Base-Backbone interact. energy: -0.002 local terms energy: -146.891503 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -534.193560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.193560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.135035 (E_RNA) where: Base-Base interactions energy: -400.448 where: short stacking energy: -144.839 Base-Backbone interact. energy: -0.512 local terms energy: -137.175424 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -38.397 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -536.526507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.526507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.729097 (E_RNA) where: Base-Base interactions energy: -406.549 where: short stacking energy: -144.384 Base-Backbone interact. energy: -0.042 local terms energy: -130.137217 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -492.486323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.486323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.764772 (E_RNA) where: Base-Base interactions energy: -367.412 where: short stacking energy: -139.590 Base-Backbone interact. energy: 2.062 local terms energy: -130.324378 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -43.150 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.910 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -465.760958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.760958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.629170 (E_RNA) where: Base-Base interactions energy: -354.377 where: short stacking energy: -130.408 Base-Backbone interact. energy: 0.265 local terms energy: -122.008897 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -36.261 Dist. restrs. and SS energy: 5.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.491 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -352.629017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.629017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.658219 (E_RNA) where: Base-Base interactions energy: -263.934 where: short stacking energy: -102.395 Base-Backbone interact. energy: 2.717 local terms energy: -102.440864 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -26.581 Dist. restrs. and SS energy: 11.029 (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: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -600.881801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.881801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.330062 (E_RNA) where: Base-Base interactions energy: -434.250 where: short stacking energy: -165.133 Base-Backbone interact. energy: -0.000 local terms energy: -167.079068 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -52.264 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -591.880050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.880050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.377804 (E_RNA) where: Base-Base interactions energy: -433.858 where: short stacking energy: -167.342 Base-Backbone interact. energy: 0.441 local terms energy: -158.961049 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -594.722788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.722788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.753239 (E_RNA) where: Base-Base interactions energy: -434.086 where: short stacking energy: -165.531 Base-Backbone interact. energy: -0.043 local terms energy: -160.624650 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -585.085393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.085393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.309054 (E_RNA) where: Base-Base interactions energy: -426.282 where: short stacking energy: -160.193 Base-Backbone interact. energy: -0.157 local terms energy: -158.869929 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -579.873310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.873310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.201439 (E_RNA) where: Base-Base interactions energy: -419.166 where: short stacking energy: -160.267 Base-Backbone interact. energy: -0.001 local terms energy: -161.035160 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -523.939639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.939639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.258077 (E_RNA) where: Base-Base interactions energy: -383.640 where: short stacking energy: -135.138 Base-Backbone interact. energy: -0.395 local terms energy: -141.222589 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -41.748 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -537.520683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.520683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.962223 (E_RNA) where: Base-Base interactions energy: -402.124 where: short stacking energy: -148.357 Base-Backbone interact. energy: -0.014 local terms energy: -135.824208 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -513.975200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.975200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.650763 (E_RNA) where: Base-Base interactions energy: -375.834 where: short stacking energy: -135.297 Base-Backbone interact. energy: 0.153 local terms energy: -139.008840 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -42.552 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -462.771355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.771355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.555161 (E_RNA) where: Base-Base interactions energy: -358.186 where: short stacking energy: -137.184 Base-Backbone interact. energy: -0.207 local terms energy: -113.162341 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -34.435 Dist. restrs. and SS energy: 8.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -353.860577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.860577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.655711 (E_RNA) where: Base-Base interactions energy: -268.381 where: short stacking energy: -101.449 Base-Backbone interact. energy: 0.191 local terms energy: -97.465885 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -6.451 tors. eta vs tors. theta energy: -25.221 Dist. restrs. and SS energy: 11.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -600.702335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.702335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.058999 (E_RNA) where: Base-Base interactions energy: -443.435 where: short stacking energy: -172.365 Base-Backbone interact. energy: -0.000 local terms energy: -157.623724 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -589.541223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.541223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.064506 (E_RNA) where: Base-Base interactions energy: -435.643 where: short stacking energy: -165.426 Base-Backbone interact. energy: -0.000 local terms energy: -154.420989 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -593.383346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.383346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.557336 (E_RNA) where: Base-Base interactions energy: -432.037 where: short stacking energy: -167.162 Base-Backbone interact. energy: -0.009 local terms energy: -161.511739 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -581.423424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.423424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.759282 (E_RNA) where: Base-Base interactions energy: -420.899 where: short stacking energy: -161.676 Base-Backbone interact. energy: -0.123 local terms energy: -160.737544 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -576.210313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.210313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.854143 (E_RNA) where: Base-Base interactions energy: -426.323 where: short stacking energy: -167.827 Base-Backbone interact. energy: -0.002 local terms energy: -150.529537 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -552.405833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.405833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.881343 (E_RNA) where: Base-Base interactions energy: -398.732 where: short stacking energy: -154.137 Base-Backbone interact. energy: -0.011 local terms energy: -154.138800 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -520.987943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.987943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.527736 (E_RNA) where: Base-Base interactions energy: -389.565 where: short stacking energy: -144.815 Base-Backbone interact. energy: -0.858 local terms energy: -132.104271 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -462.864430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.864430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.414690 (E_RNA) where: Base-Base interactions energy: -329.219 where: short stacking energy: -128.181 Base-Backbone interact. energy: -0.015 local terms energy: -138.180382 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: 4.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -504.249024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.249024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.133966 (E_RNA) where: Base-Base interactions energy: -374.882 where: short stacking energy: -139.007 Base-Backbone interact. energy: -0.764 local terms energy: -131.385117 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -346.381236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.381236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.486732 (E_RNA) where: Base-Base interactions energy: -265.596 where: short stacking energy: -91.727 Base-Backbone interact. energy: 3.644 local terms energy: -101.535274 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -22.414 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: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -603.313135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.313135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.461782 (E_RNA) where: Base-Base interactions energy: -446.564 where: short stacking energy: -173.355 Base-Backbone interact. energy: -0.575 local terms energy: -156.323245 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -587.158917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.158917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.423963 (E_RNA) where: Base-Base interactions energy: -427.019 where: short stacking energy: -160.243 Base-Backbone interact. energy: -0.323 local terms energy: -160.082589 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -590.612415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.612415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.861116 (E_RNA) where: Base-Base interactions energy: -427.318 where: short stacking energy: -159.101 Base-Backbone interact. energy: -0.000 local terms energy: -163.574386 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -593.405782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.405782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.719161 (E_RNA) where: Base-Base interactions energy: -438.010 where: short stacking energy: -165.407 Base-Backbone interact. energy: -0.002 local terms energy: -155.707172 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -573.254531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.254531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.423309 (E_RNA) where: Base-Base interactions energy: -425.204 where: short stacking energy: -155.736 Base-Backbone interact. energy: -0.002 local terms energy: -148.217395 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -579.594326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.594326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.720774 (E_RNA) where: Base-Base interactions energy: -428.384 where: short stacking energy: -163.606 Base-Backbone interact. energy: -0.003 local terms energy: -151.333772 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -517.814008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.814008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.592187 (E_RNA) where: Base-Base interactions energy: -383.231 where: short stacking energy: -136.494 Base-Backbone interact. energy: -1.284 local terms energy: -138.076874 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -480.699156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.699156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.778458 (E_RNA) where: Base-Base interactions energy: -357.156 where: short stacking energy: -128.045 Base-Backbone interact. energy: 1.687 local terms energy: -129.308866 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 4.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -471.975198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.975198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.976465 (E_RNA) where: Base-Base interactions energy: -348.372 where: short stacking energy: -124.163 Base-Backbone interact. energy: 0.715 local terms energy: -128.318990 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -33.952 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -339.500802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.500802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.975399 (E_RNA) where: Base-Base interactions energy: -259.286 where: short stacking energy: -101.812 Base-Backbone interact. energy: 0.332 local terms energy: -95.020528 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -21.576 Dist. restrs. and SS energy: 14.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -598.195077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.195077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.245183 (E_RNA) where: Base-Base interactions energy: -432.885 where: short stacking energy: -164.366 Base-Backbone interact. energy: -0.000 local terms energy: -165.359287 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -596.161631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.161631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.654573 (E_RNA) where: Base-Base interactions energy: -436.271 where: short stacking energy: -164.783 Base-Backbone interact. energy: -0.158 local terms energy: -161.250639 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -593.731808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.731808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.978208 (E_RNA) where: Base-Base interactions energy: -438.687 where: short stacking energy: -169.117 Base-Backbone interact. energy: -0.002 local terms energy: -155.289601 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -577.679770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.679770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.791755 (E_RNA) where: Base-Base interactions energy: -426.347 where: short stacking energy: -162.405 Base-Backbone interact. energy: -0.041 local terms energy: -151.403362 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -571.729089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.729089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.071358 (E_RNA) where: Base-Base interactions energy: -430.306 where: short stacking energy: -160.926 Base-Backbone interact. energy: -0.007 local terms energy: -141.758854 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -572.069288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.069288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.307122 (E_RNA) where: Base-Base interactions energy: -426.952 where: short stacking energy: -163.216 Base-Backbone interact. energy: -0.000 local terms energy: -146.897708 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.544 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -517.428952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.428952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.658214 (E_RNA) where: Base-Base interactions energy: -369.666 where: short stacking energy: -125.592 Base-Backbone interact. energy: 1.869 local terms energy: -150.860774 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -477.020949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.020949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.488086 (E_RNA) where: Base-Base interactions energy: -346.322 where: short stacking energy: -126.384 Base-Backbone interact. energy: -0.184 local terms energy: -133.981664 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -35.202 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -474.482840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.482840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.337752 (E_RNA) where: Base-Base interactions energy: -347.767 where: short stacking energy: -130.233 Base-Backbone interact. energy: 1.714 local terms energy: -131.285394 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -34.269 Dist. restrs. and SS energy: 2.855 (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: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -347.371679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.371679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.920725 (E_RNA) where: Base-Base interactions energy: -265.076 where: short stacking energy: -97.171 Base-Backbone interact. energy: 0.946 local terms energy: -98.791039 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -17.669 Dist. restrs. and SS energy: 15.549 (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: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -611.659717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.659717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.818594 (E_RNA) where: Base-Base interactions energy: -449.441 where: short stacking energy: -173.196 Base-Backbone interact. energy: -0.002 local terms energy: -162.375507 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -52.133 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -585.261445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.261445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.509712 (E_RNA) where: Base-Base interactions energy: -421.722 where: short stacking energy: -160.881 Base-Backbone interact. energy: -0.214 local terms energy: -163.573880 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -588.146311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.146311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.676563 (E_RNA) where: Base-Base interactions energy: -431.770 where: short stacking energy: -163.550 Base-Backbone interact. energy: -0.003 local terms energy: -156.903602 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -579.844237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.844237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.321257 (E_RNA) where: Base-Base interactions energy: -428.860 where: short stacking energy: -166.997 Base-Backbone interact. energy: -0.219 local terms energy: -151.803460 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -573.175038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.175038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.344957 (E_RNA) where: Base-Base interactions energy: -429.625 where: short stacking energy: -165.975 Base-Backbone interact. energy: -0.001 local terms energy: -143.719613 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -562.609194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.609194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.069706 (E_RNA) where: Base-Base interactions energy: -424.795 where: short stacking energy: -162.685 Base-Backbone interact. energy: -0.002 local terms energy: -138.273082 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -515.269867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.269867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.287762 (E_RNA) where: Base-Base interactions energy: -389.007 where: short stacking energy: -145.259 Base-Backbone interact. energy: 0.230 local terms energy: -127.510478 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -494.473071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.473071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.144139 (E_RNA) where: Base-Base interactions energy: -366.226 where: short stacking energy: -133.038 Base-Backbone interact. energy: 0.411 local terms energy: -130.329447 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -477.255645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.255645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.431928 (E_RNA) where: Base-Base interactions energy: -366.999 where: short stacking energy: -134.043 Base-Backbone interact. energy: 7.753 local terms energy: -120.185465 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -338.941272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.941272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.319598 (E_RNA) where: Base-Base interactions energy: -243.531 where: short stacking energy: -85.583 Base-Backbone interact. energy: -0.221 local terms energy: -106.832934 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -18.808 Dist. restrs. and SS energy: 11.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -608.322795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.322795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.663942 (E_RNA) where: Base-Base interactions energy: -442.268 where: short stacking energy: -166.937 Base-Backbone interact. energy: -0.505 local terms energy: -166.022829 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -600.115559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.115559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.234223 (E_RNA) where: Base-Base interactions energy: -437.072 where: short stacking energy: -164.770 Base-Backbone interact. energy: -0.000 local terms energy: -163.161790 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -589.169151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.169151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.594468 (E_RNA) where: Base-Base interactions energy: -438.426 where: short stacking energy: -170.719 Base-Backbone interact. energy: -0.043 local terms energy: -151.125910 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -580.279028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.279028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.596320 (E_RNA) where: Base-Base interactions energy: -419.939 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.007 local terms energy: -160.650127 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -577.842577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.842577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.239246 (E_RNA) where: Base-Base interactions energy: -427.676 where: short stacking energy: -164.898 Base-Backbone interact. energy: -0.004 local terms energy: -150.558777 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -578.358610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.358610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.803741 (E_RNA) where: Base-Base interactions energy: -428.179 where: short stacking energy: -157.880 Base-Backbone interact. energy: -0.005 local terms energy: -150.619790 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -524.734026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.734026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.166617 (E_RNA) where: Base-Base interactions energy: -392.977 where: short stacking energy: -144.921 Base-Backbone interact. energy: 1.228 local terms energy: -133.417537 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -40.189 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -483.861911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.861911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.283145 (E_RNA) where: Base-Base interactions energy: -355.675 where: short stacking energy: -125.530 Base-Backbone interact. energy: 2.045 local terms energy: -130.653839 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -470.153398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.153398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.597823 (E_RNA) where: Base-Base interactions energy: -355.406 where: short stacking energy: -126.546 Base-Backbone interact. energy: 3.727 local terms energy: -120.918183 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -344.885276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.885276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.891568 (E_RNA) where: Base-Base interactions energy: -250.603 where: short stacking energy: -81.458 Base-Backbone interact. energy: -0.176 local terms energy: -106.112513 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -20.380 Dist. restrs. and SS energy: 12.006 (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: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -599.184719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.184719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.441259 (E_RNA) where: Base-Base interactions energy: -435.868 where: short stacking energy: -166.814 Base-Backbone interact. energy: -0.042 local terms energy: -164.373389 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -592.426978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.426978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.538548 (E_RNA) where: Base-Base interactions energy: -435.646 where: short stacking energy: -167.356 Base-Backbone interact. energy: -0.001 local terms energy: -156.891082 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -587.762840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.762840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.290557 (E_RNA) where: Base-Base interactions energy: -430.292 where: short stacking energy: -164.057 Base-Backbone interact. energy: -0.001 local terms energy: -157.996969 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -591.498921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.498921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.027319 (E_RNA) where: Base-Base interactions energy: -435.321 where: short stacking energy: -164.658 Base-Backbone interact. energy: -0.000 local terms energy: -156.706094 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -581.002384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.002384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.588358 (E_RNA) where: Base-Base interactions energy: -420.631 where: short stacking energy: -157.536 Base-Backbone interact. energy: -0.581 local terms energy: -160.375766 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -558.540150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.540150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.234709 (E_RNA) where: Base-Base interactions energy: -417.503 where: short stacking energy: -159.120 Base-Backbone interact. energy: -0.026 local terms energy: -141.705687 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -513.647506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.647506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.404080 (E_RNA) where: Base-Base interactions energy: -389.451 where: short stacking energy: -134.268 Base-Backbone interact. energy: -0.723 local terms energy: -125.230087 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 1.757 (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: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -482.976210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.976210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.967424 (E_RNA) where: Base-Base interactions energy: -344.812 where: short stacking energy: -126.012 Base-Backbone interact. energy: 0.268 local terms energy: -140.423821 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -474.345598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.345598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.902986 (E_RNA) where: Base-Base interactions energy: -347.533 where: short stacking energy: -130.304 Base-Backbone interact. energy: 1.511 local terms energy: -130.811302 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -36.524 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -353.877410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.877410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.145113 (E_RNA) where: Base-Base interactions energy: -257.642 where: short stacking energy: -88.768 Base-Backbone interact. energy: 0.015 local terms energy: -105.874055 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -23.448 Dist. restrs. and SS energy: 9.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -602.108194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.108194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.550834 (E_RNA) where: Base-Base interactions energy: -432.724 where: short stacking energy: -160.930 Base-Backbone interact. energy: -0.041 local terms energy: -170.760624 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -592.766244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.766244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.969862 (E_RNA) where: Base-Base interactions energy: -428.344 where: short stacking energy: -168.260 Base-Backbone interact. energy: -0.000 local terms energy: -164.625630 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -596.671957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.671957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.867633 (E_RNA) where: Base-Base interactions energy: -441.888 where: short stacking energy: -162.643 Base-Backbone interact. energy: -0.001 local terms energy: -154.978555 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -582.052253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.052253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.692553 (E_RNA) where: Base-Base interactions energy: -429.434 where: short stacking energy: -164.399 Base-Backbone interact. energy: -0.001 local terms energy: -153.258086 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -584.329234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.329234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.499859 (E_RNA) where: Base-Base interactions energy: -429.022 where: short stacking energy: -164.093 Base-Backbone interact. energy: -0.157 local terms energy: -155.321094 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -541.197157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.197157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.262048 (E_RNA) where: Base-Base interactions energy: -403.894 where: short stacking energy: -149.501 Base-Backbone interact. energy: -1.314 local terms energy: -137.054621 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -41.528 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -560.916514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.916514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.102673 (E_RNA) where: Base-Base interactions energy: -414.644 where: short stacking energy: -157.735 Base-Backbone interact. energy: -0.354 local terms energy: -147.104726 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -487.970976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.970976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.590266 (E_RNA) where: Base-Base interactions energy: -378.217 where: short stacking energy: -129.435 Base-Backbone interact. energy: 0.565 local terms energy: -110.938609 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -14.562 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -34.239 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -481.047804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.047804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.666690 (E_RNA) where: Base-Base interactions energy: -366.642 where: short stacking energy: -129.816 Base-Backbone interact. energy: 2.955 local terms energy: -119.979750 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -411.803227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.803227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.522600 (E_RNA) where: Base-Base interactions energy: -312.567 where: short stacking energy: -112.228 Base-Backbone interact. energy: 1.013 local terms energy: -110.968375 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -29.970 Dist. restrs. and SS energy: 10.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -605.211180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.211180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.417934 (E_RNA) where: Base-Base interactions energy: -441.508 where: short stacking energy: -172.317 Base-Backbone interact. energy: -0.001 local terms energy: -163.909130 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -600.589590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.589590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.767589 (E_RNA) where: Base-Base interactions energy: -431.692 where: short stacking energy: -157.753 Base-Backbone interact. energy: -0.005 local terms energy: -169.069857 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -586.486529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.486529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.599676 (E_RNA) where: Base-Base interactions energy: -432.464 where: short stacking energy: -162.542 Base-Backbone interact. energy: -0.291 local terms energy: -153.845268 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -587.054230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.054230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.610762 (E_RNA) where: Base-Base interactions energy: -428.460 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.281 local terms energy: -158.870479 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -574.152301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.152301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.708973 (E_RNA) where: Base-Base interactions energy: -424.454 where: short stacking energy: -163.368 Base-Backbone interact. energy: -0.044 local terms energy: -150.210834 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -52.199 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -527.790638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.790638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.730986 (E_RNA) where: Base-Base interactions energy: -393.778 where: short stacking energy: -140.578 Base-Backbone interact. energy: -0.310 local terms energy: -134.642474 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -36.657 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -555.683215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.683215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.012444 (E_RNA) where: Base-Base interactions energy: -408.441 where: short stacking energy: -156.155 Base-Backbone interact. energy: -0.009 local terms energy: -147.562565 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -494.597906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.597906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.510742 (E_RNA) where: Base-Base interactions energy: -362.693 where: short stacking energy: -137.992 Base-Backbone interact. energy: 0.411 local terms energy: -135.228805 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -481.467845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.467845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.709399 (E_RNA) where: Base-Base interactions energy: -361.438 where: short stacking energy: -137.301 Base-Backbone interact. energy: 1.905 local terms energy: -126.176543 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -35.490 Dist. restrs. and SS energy: 4.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -444.002442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.002442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.022913 (E_RNA) where: Base-Base interactions energy: -339.367 where: short stacking energy: -118.360 Base-Backbone interact. energy: -0.291 local terms energy: -106.364949 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -30.529 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -605.986429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.986429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.107143 (E_RNA) where: Base-Base interactions energy: -435.584 where: short stacking energy: -170.666 Base-Backbone interact. energy: -0.281 local terms energy: -170.242875 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -37.799 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -606.837700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.837700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.202143 (E_RNA) where: Base-Base interactions energy: -438.823 where: short stacking energy: -172.945 Base-Backbone interact. energy: -0.001 local terms energy: -168.378450 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -586.790376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.790376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.101233 (E_RNA) where: Base-Base interactions energy: -426.320 where: short stacking energy: -161.534 Base-Backbone interact. energy: -0.039 local terms energy: -160.741668 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -594.188627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.188627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.788193 (E_RNA) where: Base-Base interactions energy: -431.315 where: short stacking energy: -165.700 Base-Backbone interact. energy: -0.575 local terms energy: -162.898355 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -570.617010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.617010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.452085 (E_RNA) where: Base-Base interactions energy: -417.641 where: short stacking energy: -155.788 Base-Backbone interact. energy: -0.001 local terms energy: -153.809924 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -559.221912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.221912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.861809 (E_RNA) where: Base-Base interactions energy: -413.720 where: short stacking energy: -152.868 Base-Backbone interact. energy: -0.018 local terms energy: -146.123911 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -513.853004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.853004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.172054 (E_RNA) where: Base-Base interactions energy: -381.993 where: short stacking energy: -135.800 Base-Backbone interact. energy: -1.168 local terms energy: -133.011648 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -484.161370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.161370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.421401 (E_RNA) where: Base-Base interactions energy: -368.831 where: short stacking energy: -133.533 Base-Backbone interact. energy: 0.468 local terms energy: -116.058454 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -10.138 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -498.512222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.512222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.725571 (E_RNA) where: Base-Base interactions energy: -371.896 where: short stacking energy: -132.313 Base-Backbone interact. energy: -0.299 local terms energy: -129.530637 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 3.213 (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: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -484.102591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.102591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.116312 (E_RNA) where: Base-Base interactions energy: -374.338 where: short stacking energy: -134.296 Base-Backbone interact. energy: -0.009 local terms energy: -111.769228 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -39.067 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -598.685687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.685687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.931177 (E_RNA) where: Base-Base interactions energy: -441.081 where: short stacking energy: -168.426 Base-Backbone interact. energy: -0.004 local terms energy: -160.666991 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.820 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -596.104665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.104665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.380251 (E_RNA) where: Base-Base interactions energy: -434.222 where: short stacking energy: -168.196 Base-Backbone interact. energy: -0.003 local terms energy: -162.155434 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -593.460493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.460493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.674944 (E_RNA) where: Base-Base interactions energy: -427.248 where: short stacking energy: -161.187 Base-Backbone interact. energy: -0.019 local terms energy: -166.407486 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -578.488850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.488850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.810719 (E_RNA) where: Base-Base interactions energy: -419.316 where: short stacking energy: -159.686 Base-Backbone interact. energy: -0.011 local terms energy: -159.996256 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -580.097046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.097046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.621195 (E_RNA) where: Base-Base interactions energy: -425.436 where: short stacking energy: -160.207 Base-Backbone interact. energy: -0.000 local terms energy: -155.184629 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -558.732134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.732134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.149521 (E_RNA) where: Base-Base interactions energy: -417.777 where: short stacking energy: -154.661 Base-Backbone interact. energy: -0.005 local terms energy: -142.520103 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -508.661739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.661739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.796397 (E_RNA) where: Base-Base interactions energy: -371.430 where: short stacking energy: -128.170 Base-Backbone interact. energy: 1.968 local terms energy: -143.335306 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 4.135 (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: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -504.453004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.453004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.998438 (E_RNA) where: Base-Base interactions energy: -376.222 where: short stacking energy: -135.518 Base-Backbone interact. energy: 0.999 local terms energy: -133.775169 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: 4.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -491.413740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.413740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.483203 (E_RNA) where: Base-Base interactions energy: -362.369 where: short stacking energy: -135.103 Base-Backbone interact. energy: -0.009 local terms energy: -131.104757 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 2.069 (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: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -469.087643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.087643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.421380 (E_RNA) where: Base-Base interactions energy: -351.199 where: short stacking energy: -126.009 Base-Backbone interact. energy: -0.004 local terms energy: -119.218612 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -33.226 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -598.142399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.142399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.185469 (E_RNA) where: Base-Base interactions energy: -440.998 where: short stacking energy: -169.423 Base-Backbone interact. energy: -0.000 local terms energy: -157.485557 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -594.163566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.163566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.625409 (E_RNA) where: Base-Base interactions energy: -431.008 where: short stacking energy: -167.264 Base-Backbone interact. energy: -0.165 local terms energy: -163.452298 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -595.237459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.237459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.450779 (E_RNA) where: Base-Base interactions energy: -430.932 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.122 local terms energy: -164.396416 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -573.732694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.732694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.160379 (E_RNA) where: Base-Base interactions energy: -423.790 where: short stacking energy: -158.452 Base-Backbone interact. energy: -0.001 local terms energy: -150.369445 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -572.146039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.146039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.283192 (E_RNA) where: Base-Base interactions energy: -410.565 where: short stacking energy: -149.005 Base-Backbone interact. energy: -0.007 local terms energy: -162.287771 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -565.129647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.129647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.391824 (E_RNA) where: Base-Base interactions energy: -417.174 where: short stacking energy: -157.422 Base-Backbone interact. energy: -0.003 local terms energy: -148.862970 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -515.335863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.335863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.840491 (E_RNA) where: Base-Base interactions energy: -395.333 where: short stacking energy: -140.136 Base-Backbone interact. energy: 0.190 local terms energy: -120.696902 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -498.915991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.915991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.835529 (E_RNA) where: Base-Base interactions energy: -371.537 where: short stacking energy: -137.172 Base-Backbone interact. energy: 1.106 local terms energy: -129.404410 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -38.320 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -482.808117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.808117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.030760 (E_RNA) where: Base-Base interactions energy: -351.206 where: short stacking energy: -124.673 Base-Backbone interact. energy: -0.431 local terms energy: -132.393777 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -471.950050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.950050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.899103 (E_RNA) where: Base-Base interactions energy: -345.775 where: short stacking energy: -127.124 Base-Backbone interact. energy: 1.691 local terms energy: -129.814816 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -595.859656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.859656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.561940 (E_RNA) where: Base-Base interactions energy: -428.231 where: short stacking energy: -162.189 Base-Backbone interact. energy: -0.001 local terms energy: -168.329998 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -595.294826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.294826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.793680 (E_RNA) where: Base-Base interactions energy: -434.084 where: short stacking energy: -168.139 Base-Backbone interact. energy: -0.132 local terms energy: -161.577573 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -589.737828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.737828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.972686 (E_RNA) where: Base-Base interactions energy: -426.597 where: short stacking energy: -161.439 Base-Backbone interact. energy: -0.305 local terms energy: -163.070188 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -580.616924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.616924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.894367 (E_RNA) where: Base-Base interactions energy: -420.217 where: short stacking energy: -159.539 Base-Backbone interact. energy: -0.001 local terms energy: -160.676762 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -560.038238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.038238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.607027 (E_RNA) where: Base-Base interactions energy: -412.576 where: short stacking energy: -154.053 Base-Backbone interact. energy: -0.118 local terms energy: -148.208872 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -570.647129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.647129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.727133 (E_RNA) where: Base-Base interactions energy: -417.729 where: short stacking energy: -156.484 Base-Backbone interact. energy: -0.010 local terms energy: -157.281145 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.293 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -519.666124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.666124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.532182 (E_RNA) where: Base-Base interactions energy: -388.542 where: short stacking energy: -142.307 Base-Backbone interact. energy: 0.508 local terms energy: -132.986693 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -507.118384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.118384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.664398 (E_RNA) where: Base-Base interactions energy: -367.379 where: short stacking energy: -134.450 Base-Backbone interact. energy: -0.059 local terms energy: -140.225764 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -469.362654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.362654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.111022 (E_RNA) where: Base-Base interactions energy: -339.750 where: short stacking energy: -126.815 Base-Backbone interact. energy: 0.717 local terms energy: -134.078217 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -35.516 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -458.950761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.950761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.840653 (E_RNA) where: Base-Base interactions energy: -341.735 where: short stacking energy: -119.504 Base-Backbone interact. energy: -0.010 local terms energy: -122.095423 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -596.281627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.281627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.517289 (E_RNA) where: Base-Base interactions energy: -430.998 where: short stacking energy: -162.751 Base-Backbone interact. energy: -0.002 local terms energy: -165.517004 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -602.709098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.709098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.809846 (E_RNA) where: Base-Base interactions energy: -438.606 where: short stacking energy: -165.947 Base-Backbone interact. energy: -0.030 local terms energy: -164.173359 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -592.461619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.461619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.106513 (E_RNA) where: Base-Base interactions energy: -430.709 where: short stacking energy: -163.018 Base-Backbone interact. energy: -0.008 local terms energy: -162.389638 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -575.495164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.495164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.928814 (E_RNA) where: Base-Base interactions energy: -416.412 where: short stacking energy: -162.541 Base-Backbone interact. energy: 0.194 local terms energy: -160.086548 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -580.069689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.069689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.275586 (E_RNA) where: Base-Base interactions energy: -428.502 where: short stacking energy: -164.959 Base-Backbone interact. energy: -0.157 local terms energy: -151.617102 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -570.713378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.713378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.633079 (E_RNA) where: Base-Base interactions energy: -414.532 where: short stacking energy: -155.559 Base-Backbone interact. energy: 0.436 local terms energy: -157.537548 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -500.303980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.303980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.648073 (E_RNA) where: Base-Base interactions energy: -376.359 where: short stacking energy: -139.737 Base-Backbone interact. energy: -1.063 local terms energy: -125.380844 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -500.144136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.144136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.710587 (E_RNA) where: Base-Base interactions energy: -382.496 where: short stacking energy: -136.558 Base-Backbone interact. energy: 2.464 local terms energy: -121.678880 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -36.209 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -479.443917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.443917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.962376 (E_RNA) where: Base-Base interactions energy: -354.395 where: short stacking energy: -132.178 Base-Backbone interact. energy: -0.784 local terms energy: -127.783761 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -34.262 Dist. restrs. and SS energy: 3.518 (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: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -468.278934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.278934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.015016 (E_RNA) where: Base-Base interactions energy: -351.405 where: short stacking energy: -127.589 Base-Backbone interact. energy: -0.042 local terms energy: -122.567520 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 5.736 (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: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -601.014869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.014869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.376804 (E_RNA) where: Base-Base interactions energy: -437.813 where: short stacking energy: -165.778 Base-Backbone interact. energy: -0.001 local terms energy: -163.918755 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -592.406789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.406789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.606866 (E_RNA) where: Base-Base interactions energy: -435.893 where: short stacking energy: -169.734 Base-Backbone interact. energy: -0.001 local terms energy: -156.712631 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -591.181223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.181223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.308215 (E_RNA) where: Base-Base interactions energy: -425.410 where: short stacking energy: -164.876 Base-Backbone interact. energy: -0.158 local terms energy: -165.740065 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -571.638989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.638989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.973390 (E_RNA) where: Base-Base interactions energy: -418.856 where: short stacking energy: -160.182 Base-Backbone interact. energy: 0.436 local terms energy: -154.353675 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -572.762894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.762894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.356145 (E_RNA) where: Base-Base interactions energy: -419.446 where: short stacking energy: -162.894 Base-Backbone interact. energy: -0.157 local terms energy: -153.753338 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -580.596171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.596171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.152293 (E_RNA) where: Base-Base interactions energy: -422.815 where: short stacking energy: -165.040 Base-Backbone interact. energy: -0.411 local terms energy: -157.926338 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -52.862 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -511.412824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.412824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.549798 (E_RNA) where: Base-Base interactions energy: -376.234 where: short stacking energy: -133.049 Base-Backbone interact. energy: 0.837 local terms energy: -136.152032 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -487.638007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.638007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.295917 (E_RNA) where: Base-Base interactions energy: -373.450 where: short stacking energy: -141.465 Base-Backbone interact. energy: -1.427 local terms energy: -116.418278 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -13.232 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -39.098 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -474.813374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.813374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.819180 (E_RNA) where: Base-Base interactions energy: -346.528 where: short stacking energy: -129.053 Base-Backbone interact. energy: -0.003 local terms energy: -134.287960 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -32.033 Dist. restrs. and SS energy: 6.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -449.773804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.773804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.281960 (E_RNA) where: Base-Base interactions energy: -342.144 where: short stacking energy: -123.322 Base-Backbone interact. energy: -0.059 local terms energy: -111.078342 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -13.409 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -41.227 Dist. restrs. and SS energy: 3.508 (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: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -604.177240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.177240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.739344 (E_RNA) where: Base-Base interactions energy: -438.306 where: short stacking energy: -164.583 Base-Backbone interact. energy: -0.002 local terms energy: -166.431344 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -609.366515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.366515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.460908 (E_RNA) where: Base-Base interactions energy: -439.113 where: short stacking energy: -168.670 Base-Backbone interact. energy: -0.041 local terms energy: -170.306660 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -591.817719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.817719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.096783 (E_RNA) where: Base-Base interactions energy: -441.026 where: short stacking energy: -166.852 Base-Backbone interact. energy: -0.290 local terms energy: -150.780041 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -576.586675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.586675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.102092 (E_RNA) where: Base-Base interactions energy: -415.533 where: short stacking energy: -156.440 Base-Backbone interact. energy: -0.285 local terms energy: -161.284056 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -575.272523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.272523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.669194 (E_RNA) where: Base-Base interactions energy: -425.584 where: short stacking energy: -158.413 Base-Backbone interact. energy: -0.274 local terms energy: -149.957346 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -565.878392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.878392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.362829 (E_RNA) where: Base-Base interactions energy: -413.024 where: short stacking energy: -159.269 Base-Backbone interact. energy: -0.003 local terms energy: -154.822399 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -524.814771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.814771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.851700 (E_RNA) where: Base-Base interactions energy: -394.709 where: short stacking energy: -141.890 Base-Backbone interact. energy: 0.127 local terms energy: -131.269980 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -503.157937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.157937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.224274 (E_RNA) where: Base-Base interactions energy: -377.034 where: short stacking energy: -134.256 Base-Backbone interact. energy: 2.237 local terms energy: -130.863883 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -36.196 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -489.106244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.106244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.313465 (E_RNA) where: Base-Base interactions energy: -358.694 where: short stacking energy: -126.664 Base-Backbone interact. energy: -0.111 local terms energy: -134.508144 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -34.837 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -416.584333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.584333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.432480 (E_RNA) where: Base-Base interactions energy: -317.655 where: short stacking energy: -108.285 Base-Backbone interact. energy: -0.262 local terms energy: -103.515008 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -25.291 Dist. restrs. and SS energy: 4.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -603.194683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.194683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.388173 (E_RNA) where: Base-Base interactions energy: -434.617 where: short stacking energy: -168.162 Base-Backbone interact. energy: -0.001 local terms energy: -168.770210 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -52.140 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -595.393194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.393194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.616421 (E_RNA) where: Base-Base interactions energy: -428.390 where: short stacking energy: -161.695 Base-Backbone interact. energy: -0.124 local terms energy: -167.102325 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -35.347 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -591.585697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.585697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.871426 (E_RNA) where: Base-Base interactions energy: -435.117 where: short stacking energy: -162.269 Base-Backbone interact. energy: -0.006 local terms energy: -156.747751 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -578.495146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.495146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.764248 (E_RNA) where: Base-Base interactions energy: -426.587 where: short stacking energy: -165.006 Base-Backbone interact. energy: -0.141 local terms energy: -152.036231 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -581.884332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.884332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.128573 (E_RNA) where: Base-Base interactions energy: -428.259 where: short stacking energy: -165.591 Base-Backbone interact. energy: -0.001 local terms energy: -153.971098 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -564.614348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.614348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.786293 (E_RNA) where: Base-Base interactions energy: -420.689 where: short stacking energy: -164.200 Base-Backbone interact. energy: -0.082 local terms energy: -144.015222 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -525.468969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.468969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.298437 (E_RNA) where: Base-Base interactions energy: -400.443 where: short stacking energy: -147.032 Base-Backbone interact. energy: 1.217 local terms energy: -127.072919 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -35.129 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -508.692344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.692344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.846465 (E_RNA) where: Base-Base interactions energy: -385.532 where: short stacking energy: -142.670 Base-Backbone interact. energy: 0.159 local terms energy: -129.473903 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -15.119 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -40.271 Dist. restrs. and SS energy: 6.154 (S_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: 484 Temperature: 1.300000 Total energy: -446.338999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.338999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.509258 (E_RNA) where: Base-Base interactions energy: -333.882 where: short stacking energy: -119.660 Base-Backbone interact. energy: -0.176 local terms energy: -118.451025 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 6.170 (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: 484 Temperature: 1.350000 Total energy: -463.025976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.025976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.331666 (E_RNA) where: Base-Base interactions energy: -347.267 where: short stacking energy: -121.995 Base-Backbone interact. energy: -0.026 local terms energy: -119.125958 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -34.146 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.088 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -602.403389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.403389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.587751 (E_RNA) where: Base-Base interactions energy: -440.445 where: short stacking energy: -171.413 Base-Backbone interact. energy: -0.008 local terms energy: -162.134302 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -587.870967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.870967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.206065 (E_RNA) where: Base-Base interactions energy: -435.805 where: short stacking energy: -167.921 Base-Backbone interact. energy: -0.167 local terms energy: -152.233621 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -591.017519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.017519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.522852 (E_RNA) where: Base-Base interactions energy: -431.551 where: short stacking energy: -162.056 Base-Backbone interact. energy: -0.002 local terms energy: -159.969802 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -583.722844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.722844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.457812 (E_RNA) where: Base-Base interactions energy: -419.476 where: short stacking energy: -157.856 Base-Backbone interact. energy: -0.063 local terms energy: -164.918594 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -558.921104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.921104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.155276 (E_RNA) where: Base-Base interactions energy: -420.594 where: short stacking energy: -157.852 Base-Backbone interact. energy: -0.016 local terms energy: -141.031105 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.486 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -530.735144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.735144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.099805 (E_RNA) where: Base-Base interactions energy: -394.666 where: short stacking energy: -144.792 Base-Backbone interact. energy: 4.139 local terms energy: -140.572543 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -576.955934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.955934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.348824 (E_RNA) where: Base-Base interactions energy: -423.411 where: short stacking energy: -165.005 Base-Backbone interact. energy: -0.181 local terms energy: -154.340960 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -498.295361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.295361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.268093 (E_RNA) where: Base-Base interactions energy: -371.931 where: short stacking energy: -125.764 Base-Backbone interact. energy: -0.569 local terms energy: -126.768266 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -447.183425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.183425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.416233 (E_RNA) where: Base-Base interactions energy: -334.610 where: short stacking energy: -128.257 Base-Backbone interact. energy: -0.188 local terms energy: -119.617512 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -32.487 Dist. restrs. and SS energy: 7.233 (S_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: -448.319902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.319902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.167663 (E_RNA) where: Base-Base interactions energy: -341.269 where: short stacking energy: -132.771 Base-Backbone interact. energy: -0.309 local terms energy: -113.589116 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: 6.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -603.784854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.784854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.082810 (E_RNA) where: Base-Base interactions energy: -436.444 where: short stacking energy: -163.608 Base-Backbone interact. energy: -0.000 local terms energy: -167.638838 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -596.146332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.146332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.357032 (E_RNA) where: Base-Base interactions energy: -429.658 where: short stacking energy: -155.405 Base-Backbone interact. energy: -0.042 local terms energy: -166.657120 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -601.106642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.106642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.620339 (E_RNA) where: Base-Base interactions energy: -435.113 where: short stacking energy: -167.617 Base-Backbone interact. energy: -0.280 local terms energy: -166.227817 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -588.739680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.739680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.147944 (E_RNA) where: Base-Base interactions energy: -431.170 where: short stacking energy: -167.567 Base-Backbone interact. energy: -0.003 local terms energy: -157.974561 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -547.789169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.789169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.669395 (E_RNA) where: Base-Base interactions energy: -398.400 where: short stacking energy: -145.080 Base-Backbone interact. energy: 1.008 local terms energy: -151.277095 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -42.783 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -554.293854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.293854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.449786 (E_RNA) where: Base-Base interactions energy: -414.760 where: short stacking energy: -153.795 Base-Backbone interact. energy: -0.525 local terms energy: -139.164738 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -510.362165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.362165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.061340 (E_RNA) where: Base-Base interactions energy: -377.982 where: short stacking energy: -135.624 Base-Backbone interact. energy: 6.130 local terms energy: -142.209091 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -555.793555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.793555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.367827 (E_RNA) where: Base-Base interactions energy: -403.480 where: short stacking energy: -147.918 Base-Backbone interact. energy: -0.006 local terms energy: -152.881905 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -464.866631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.866631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.828242 (E_RNA) where: Base-Base interactions energy: -340.101 where: short stacking energy: -123.891 Base-Backbone interact. energy: -0.049 local terms energy: -129.678688 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 4.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -429.958239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.958239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.273329 (E_RNA) where: Base-Base interactions energy: -328.068 where: short stacking energy: -118.753 Base-Backbone interact. energy: -0.339 local terms energy: -108.865812 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -30.736 Dist. restrs. and SS energy: 7.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -595.531313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.531313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.752331 (E_RNA) where: Base-Base interactions energy: -432.600 where: short stacking energy: -165.290 Base-Backbone interact. energy: -0.009 local terms energy: -163.143428 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -590.040285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.040285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.209520 (E_RNA) where: Base-Base interactions energy: -430.227 where: short stacking energy: -164.709 Base-Backbone interact. energy: -0.001 local terms energy: -159.981028 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -587.518136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.518136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.606424 (E_RNA) where: Base-Base interactions energy: -434.014 where: short stacking energy: -165.718 Base-Backbone interact. energy: -0.002 local terms energy: -153.590232 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -580.811681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.811681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.976142 (E_RNA) where: Base-Base interactions energy: -426.234 where: short stacking energy: -165.486 Base-Backbone interact. energy: -0.002 local terms energy: -154.740202 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -550.033492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.033492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.236614 (E_RNA) where: Base-Base interactions energy: -394.430 where: short stacking energy: -139.601 Base-Backbone interact. energy: 1.941 local terms energy: -157.747009 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -42.165 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -554.981913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.981913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.316949 (E_RNA) where: Base-Base interactions energy: -403.953 where: short stacking energy: -149.119 Base-Backbone interact. energy: -0.002 local terms energy: -151.362598 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -45.219 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -500.763467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.763467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.415708 (E_RNA) where: Base-Base interactions energy: -364.670 where: short stacking energy: -132.343 Base-Backbone interact. energy: -0.759 local terms energy: -138.986496 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -551.481790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.481790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.643699 (E_RNA) where: Base-Base interactions energy: -409.883 where: short stacking energy: -154.026 Base-Backbone interact. energy: -0.035 local terms energy: -142.724983 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -462.384622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.384622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.020944 (E_RNA) where: Base-Base interactions energy: -342.261 where: short stacking energy: -133.701 Base-Backbone interact. energy: 0.756 local terms energy: -126.516290 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 5.636 (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: 9 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -448.818661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.818661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.379351 (E_RNA) where: Base-Base interactions energy: -327.807 where: short stacking energy: -119.039 Base-Backbone interact. energy: -0.188 local terms energy: -126.384047 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -609.632890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.632890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.911858 (E_RNA) where: Base-Base interactions energy: -433.029 where: short stacking energy: -167.845 Base-Backbone interact. energy: -0.005 local terms energy: -176.877946 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -595.382066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.382066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.613094 (E_RNA) where: Base-Base interactions energy: -430.200 where: short stacking energy: -162.573 Base-Backbone interact. energy: -0.043 local terms energy: -165.370301 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -587.162572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.162572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.435090 (E_RNA) where: Base-Base interactions energy: -425.006 where: short stacking energy: -158.050 Base-Backbone interact. energy: -0.001 local terms energy: -162.483934 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -577.670580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.670580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.216086 (E_RNA) where: Base-Base interactions energy: -421.664 where: short stacking energy: -160.556 Base-Backbone interact. energy: 0.187 local terms energy: -156.738980 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -566.672079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.672079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.937291 (E_RNA) where: Base-Base interactions energy: -412.428 where: short stacking energy: -154.921 Base-Backbone interact. energy: -0.021 local terms energy: -154.488925 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -533.279571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.279571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.599464 (E_RNA) where: Base-Base interactions energy: -399.613 where: short stacking energy: -145.051 Base-Backbone interact. energy: 2.712 local terms energy: -137.289896 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -41.408 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -555.777485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.777485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.922767 (E_RNA) where: Base-Base interactions energy: -406.773 where: short stacking energy: -150.173 Base-Backbone interact. energy: -0.004 local terms energy: -149.145614 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -493.691934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.691934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.798480 (E_RNA) where: Base-Base interactions energy: -362.744 where: short stacking energy: -129.975 Base-Backbone interact. energy: 1.521 local terms energy: -137.574903 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -40.131 Dist. restrs. and SS energy: 5.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -458.778148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.778148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.582728 (E_RNA) where: Base-Base interactions energy: -335.097 where: short stacking energy: -119.775 Base-Backbone interact. energy: -0.168 local terms energy: -129.318043 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -37.416 Dist. restrs. and SS energy: 5.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -454.871774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.871774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.747206 (E_RNA) where: Base-Base interactions energy: -320.591 where: short stacking energy: -119.840 Base-Backbone interact. energy: -0.008 local terms energy: -139.147582 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 4.875 (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: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -599.003437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.003437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.138457 (E_RNA) where: Base-Base interactions energy: -433.557 where: short stacking energy: -167.515 Base-Backbone interact. energy: -0.085 local terms energy: -165.496502 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -602.307357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.307357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.661884 (E_RNA) where: Base-Base interactions energy: -427.752 where: short stacking energy: -164.685 Base-Backbone interact. energy: -0.000 local terms energy: -174.909670 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -585.773218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.773218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.303998 (E_RNA) where: Base-Base interactions energy: -433.708 where: short stacking energy: -165.994 Base-Backbone interact. energy: -0.255 local terms energy: -152.341126 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -567.022710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.022710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.871062 (E_RNA) where: Base-Base interactions energy: -422.944 where: short stacking energy: -157.879 Base-Backbone interact. energy: -0.104 local terms energy: -145.933254 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -570.211227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.211227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.398916 (E_RNA) where: Base-Base interactions energy: -423.922 where: short stacking energy: -155.377 Base-Backbone interact. energy: -0.025 local terms energy: -146.451265 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -555.182499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.182499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.706119 (E_RNA) where: Base-Base interactions energy: -417.091 where: short stacking energy: -154.156 Base-Backbone interact. energy: -0.005 local terms energy: -139.672203 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -45.905 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -525.780051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.780051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.055110 (E_RNA) where: Base-Base interactions energy: -388.619 where: short stacking energy: -138.550 Base-Backbone interact. energy: 1.025 local terms energy: -139.159842 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -36.795 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -465.310247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.310247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.550618 (E_RNA) where: Base-Base interactions energy: -346.968 where: short stacking energy: -127.321 Base-Backbone interact. energy: 2.057 local terms energy: -125.639566 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -33.198 Dist. restrs. and SS energy: 5.240 (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: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -479.671884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.671884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.623661 (E_RNA) where: Base-Base interactions energy: -349.382 where: short stacking energy: -127.095 Base-Backbone interact. energy: -0.374 local terms energy: -132.867804 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -456.578692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.578692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.391639 (E_RNA) where: Base-Base interactions energy: -336.133 where: short stacking energy: -123.898 Base-Backbone interact. energy: -1.683 local terms energy: -125.025247 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -35.180 Dist. restrs. and SS energy: 5.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -600.712871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.712871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.007909 (E_RNA) where: Base-Base interactions energy: -439.113 where: short stacking energy: -169.179 Base-Backbone interact. energy: -0.001 local terms energy: -163.320424 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -598.326571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.326571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.449237 (E_RNA) where: Base-Base interactions energy: -434.867 where: short stacking energy: -163.010 Base-Backbone interact. energy: -0.011 local terms energy: -163.571016 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -584.366578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.366578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.564881 (E_RNA) where: Base-Base interactions energy: -427.766 where: short stacking energy: -160.793 Base-Backbone interact. energy: -1.110 local terms energy: -157.349257 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.660 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -575.231268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.231268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.460603 (E_RNA) where: Base-Base interactions energy: -425.550 where: short stacking energy: -162.635 Base-Backbone interact. energy: -0.080 local terms energy: -149.830497 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -584.687349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.687349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.103639 (E_RNA) where: Base-Base interactions energy: -431.247 where: short stacking energy: -166.355 Base-Backbone interact. energy: -0.006 local terms energy: -155.589719 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.739 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -577.023610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.023610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.321931 (E_RNA) where: Base-Base interactions energy: -430.431 where: short stacking energy: -161.280 Base-Backbone interact. energy: 1.769 local terms energy: -148.659648 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -510.465814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.465814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.624409 (E_RNA) where: Base-Base interactions energy: -378.995 where: short stacking energy: -140.581 Base-Backbone interact. energy: -0.827 local terms energy: -133.674127 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -36.267 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.871 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -468.256918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.256918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.903419 (E_RNA) where: Base-Base interactions energy: -352.178 where: short stacking energy: -131.536 Base-Backbone interact. energy: -0.738 local terms energy: -120.987414 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -33.558 Dist. restrs. and SS energy: 5.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -507.566022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.566022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.740458 (E_RNA) where: Base-Base interactions energy: -372.498 where: short stacking energy: -135.295 Base-Backbone interact. energy: -0.663 local terms energy: -135.578607 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -38.548 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -456.478757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.478757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.605032 (E_RNA) where: Base-Base interactions energy: -332.742 where: short stacking energy: -123.294 Base-Backbone interact. energy: -0.084 local terms energy: -127.778518 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -34.435 Dist. restrs. and SS energy: 4.126 (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: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -596.406366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.406366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.644136 (E_RNA) where: Base-Base interactions energy: -437.232 where: short stacking energy: -166.967 Base-Backbone interact. energy: -0.000 local terms energy: -159.429273 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -590.452090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.452090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.787524 (E_RNA) where: Base-Base interactions energy: -432.766 where: short stacking energy: -170.702 Base-Backbone interact. energy: -0.050 local terms energy: -158.183799 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -591.488153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.488153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.759982 (E_RNA) where: Base-Base interactions energy: -435.724 where: short stacking energy: -165.624 Base-Backbone interact. energy: -0.013 local terms energy: -156.022980 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -579.387242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.387242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.835568 (E_RNA) where: Base-Base interactions energy: -432.986 where: short stacking energy: -165.653 Base-Backbone interact. energy: -0.004 local terms energy: -146.846430 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -578.583727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.583727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.173979 (E_RNA) where: Base-Base interactions energy: -426.425 where: short stacking energy: -157.094 Base-Backbone interact. energy: -0.002 local terms energy: -152.746438 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -565.490744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.490744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.684311 (E_RNA) where: Base-Base interactions energy: -425.054 where: short stacking energy: -159.265 Base-Backbone interact. energy: -0.005 local terms energy: -140.625388 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -511.830277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.830277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.844521 (E_RNA) where: Base-Base interactions energy: -377.226 where: short stacking energy: -132.428 Base-Backbone interact. energy: 0.173 local terms energy: -136.254596 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -505.234375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.234375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.891899 (E_RNA) where: Base-Base interactions energy: -388.670 where: short stacking energy: -139.218 Base-Backbone interact. energy: 7.550 local terms energy: -126.772630 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -40.305 Dist. restrs. and SS energy: 2.658 (S_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: 491 Temperature: 1.300000 Total energy: -449.144962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.144962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.576385 (E_RNA) where: Base-Base interactions energy: -340.085 where: short stacking energy: -126.736 Base-Backbone interact. energy: -0.156 local terms energy: -117.335142 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -32.566 Dist. restrs. and SS energy: 8.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -469.853261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.853261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.288639 (E_RNA) where: Base-Base interactions energy: -357.542 where: short stacking energy: -130.520 Base-Backbone interact. energy: -0.036 local terms energy: -114.710035 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -587.288669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.288669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.422230 (E_RNA) where: Base-Base interactions energy: -430.148 where: short stacking energy: -159.232 Base-Backbone interact. energy: -0.239 local terms energy: -158.372378 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -595.304304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.304304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.642392 (E_RNA) where: Base-Base interactions energy: -434.901 where: short stacking energy: -168.193 Base-Backbone interact. energy: -0.000 local terms energy: -160.862687 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -585.484132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.484132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.732708 (E_RNA) where: Base-Base interactions energy: -421.440 where: short stacking energy: -160.118 Base-Backbone interact. energy: -0.178 local terms energy: -164.114104 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -582.237860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.237860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.891051 (E_RNA) where: Base-Base interactions energy: -426.962 where: short stacking energy: -166.458 Base-Backbone interact. energy: -0.008 local terms energy: -155.921034 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -584.203620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.203620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.490992 (E_RNA) where: Base-Base interactions energy: -425.070 where: short stacking energy: -159.442 Base-Backbone interact. energy: -0.001 local terms energy: -159.420488 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -34.794 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -558.182604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.182604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.777034 (E_RNA) where: Base-Base interactions energy: -412.570 where: short stacking energy: -156.707 Base-Backbone interact. energy: -0.003 local terms energy: -146.204439 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -519.378002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.378002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.668281 (E_RNA) where: Base-Base interactions energy: -390.597 where: short stacking energy: -138.957 Base-Backbone interact. energy: 0.340 local terms energy: -129.411181 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -38.782 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -495.379386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.379386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.176827 (E_RNA) where: Base-Base interactions energy: -367.829 where: short stacking energy: -139.044 Base-Backbone interact. energy: 0.785 local terms energy: -129.655713 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -463.273940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.273940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.395312 (E_RNA) where: Base-Base interactions energy: -336.035 where: short stacking energy: -130.140 Base-Backbone interact. energy: -0.295 local terms energy: -133.065114 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: 6.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -449.929432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.929432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.550182 (E_RNA) where: Base-Base interactions energy: -326.118 where: short stacking energy: -113.379 Base-Backbone interact. energy: 1.624 local terms energy: -129.055893 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -33.055 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -588.751535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.751535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.915093 (E_RNA) where: Base-Base interactions energy: -436.588 where: short stacking energy: -167.653 Base-Backbone interact. energy: -0.027 local terms energy: -152.579301 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -593.414079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.414079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.967550 (E_RNA) where: Base-Base interactions energy: -432.252 where: short stacking energy: -164.308 Base-Backbone interact. energy: -0.157 local terms energy: -161.781734 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -589.449017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.449017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.607819 (E_RNA) where: Base-Base interactions energy: -432.549 where: short stacking energy: -167.620 Base-Backbone interact. energy: -0.001 local terms energy: -157.057250 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -587.911528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.911528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.091963 (E_RNA) where: Base-Base interactions energy: -433.597 where: short stacking energy: -165.614 Base-Backbone interact. energy: -0.419 local terms energy: -154.075923 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -588.619371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.619371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.851315 (E_RNA) where: Base-Base interactions energy: -436.909 where: short stacking energy: -166.375 Base-Backbone interact. energy: -0.126 local terms energy: -151.816507 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -569.019831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.019831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.241613 (E_RNA) where: Base-Base interactions energy: -426.061 where: short stacking energy: -162.008 Base-Backbone interact. energy: -0.026 local terms energy: -143.154996 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -46.766 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -527.192476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.192476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.161855 (E_RNA) where: Base-Base interactions energy: -390.707 where: short stacking energy: -139.555 Base-Backbone interact. energy: 0.156 local terms energy: -137.610813 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -39.301 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -489.151932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.151932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.610121 (E_RNA) where: Base-Base interactions energy: -358.469 where: short stacking energy: -133.007 Base-Backbone interact. energy: -0.213 local terms energy: -133.736129 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.808 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -466.707804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.707804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.758419 (E_RNA) where: Base-Base interactions energy: -334.560 where: short stacking energy: -132.036 Base-Backbone interact. energy: -1.639 local terms energy: -136.255586 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -37.471 Dist. restrs. and SS energy: 5.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -445.431611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.431611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.886386 (E_RNA) where: Base-Base interactions energy: -324.591 where: short stacking energy: -122.182 Base-Backbone interact. energy: 0.869 local terms energy: -129.164494 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 7.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -587.025080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.025080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.127056 (E_RNA) where: Base-Base interactions energy: -435.624 where: short stacking energy: -166.868 Base-Backbone interact. energy: -0.115 local terms energy: -151.387718 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -588.444019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.444019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.550506 (E_RNA) where: Base-Base interactions energy: -437.544 where: short stacking energy: -167.622 Base-Backbone interact. energy: -0.001 local terms energy: -151.609761 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -601.499905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.499905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.653937 (E_RNA) where: Base-Base interactions energy: -434.884 where: short stacking energy: -162.114 Base-Backbone interact. energy: -0.001 local terms energy: -166.769294 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -585.951943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.951943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.254374 (E_RNA) where: Base-Base interactions energy: -429.755 where: short stacking energy: -165.421 Base-Backbone interact. energy: -0.146 local terms energy: -156.637447 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -585.301218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.301218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.534150 (E_RNA) where: Base-Base interactions energy: -432.543 where: short stacking energy: -163.381 Base-Backbone interact. energy: -0.001 local terms energy: -152.990171 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -561.583375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.583375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.990636 (E_RNA) where: Base-Base interactions energy: -407.354 where: short stacking energy: -154.986 Base-Backbone interact. energy: -0.002 local terms energy: -154.634704 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -487.526775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.526775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.803248 (E_RNA) where: Base-Base interactions energy: -352.897 where: short stacking energy: -125.857 Base-Backbone interact. energy: -0.039 local terms energy: -137.080347 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -497.822938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.822938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.740648 (E_RNA) where: Base-Base interactions energy: -368.328 where: short stacking energy: -132.588 Base-Backbone interact. energy: -0.924 local terms energy: -132.488327 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 3.918 (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: 4 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -465.231970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.231970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.323489 (E_RNA) where: Base-Base interactions energy: -337.133 where: short stacking energy: -127.578 Base-Backbone interact. energy: 0.903 local terms energy: -136.730620 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 7.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -460.146499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.146499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.537202 (E_RNA) where: Base-Base interactions energy: -348.933 where: short stacking energy: -129.838 Base-Backbone interact. energy: 0.028 local terms energy: -115.632281 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -12.854 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -31.275 Dist. restrs. and SS energy: 4.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -587.528320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.528320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.038830 (E_RNA) where: Base-Base interactions energy: -435.005 where: short stacking energy: -165.891 Base-Backbone interact. energy: -0.007 local terms energy: -153.026209 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -594.384352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.384352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.823559 (E_RNA) where: Base-Base interactions energy: -436.228 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.769 local terms energy: -158.471792 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -587.763734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.763734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.116735 (E_RNA) where: Base-Base interactions energy: -426.989 where: short stacking energy: -164.127 Base-Backbone interact. energy: -0.001 local terms energy: -161.126882 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -580.478167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.478167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.125802 (E_RNA) where: Base-Base interactions energy: -428.695 where: short stacking energy: -166.137 Base-Backbone interact. energy: -0.240 local terms energy: -152.191024 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -563.312500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.312500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.553378 (E_RNA) where: Base-Base interactions energy: -421.910 where: short stacking energy: -156.567 Base-Backbone interact. energy: 0.541 local terms energy: -142.389684 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -509.857413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.857413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.662957 (E_RNA) where: Base-Base interactions energy: -375.846 where: short stacking energy: -141.053 Base-Backbone interact. energy: -0.296 local terms energy: -135.167610 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -552.176922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.176922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.358114 (E_RNA) where: Base-Base interactions energy: -417.057 where: short stacking energy: -159.302 Base-Backbone interact. energy: -0.215 local terms energy: -135.086568 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -514.658053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.658053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.218447 (E_RNA) where: Base-Base interactions energy: -385.278 where: short stacking energy: -138.423 Base-Backbone interact. energy: 0.085 local terms energy: -131.026110 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -476.547343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.547343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.442365 (E_RNA) where: Base-Base interactions energy: -359.053 where: short stacking energy: -134.899 Base-Backbone interact. energy: -0.050 local terms energy: -124.339729 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 6.895 (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: 9 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -471.118069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.118069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.148627 (E_RNA) where: Base-Base interactions energy: -363.464 where: short stacking energy: -131.983 Base-Backbone interact. energy: 1.414 local terms energy: -112.098972 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -13.382 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -599.862559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.862559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.181641 (E_RNA) where: Base-Base interactions energy: -432.916 where: short stacking energy: -164.404 Base-Backbone interact. energy: -0.002 local terms energy: -167.907244 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -582.023241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.023241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.191399 (E_RNA) where: Base-Base interactions energy: -427.688 where: short stacking energy: -158.809 Base-Backbone interact. energy: -0.100 local terms energy: -154.402975 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -585.928379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.928379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.356856 (E_RNA) where: Base-Base interactions energy: -424.126 where: short stacking energy: -162.245 Base-Backbone interact. energy: -0.001 local terms energy: -162.229822 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -577.327426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.327426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.740740 (E_RNA) where: Base-Base interactions energy: -420.043 where: short stacking energy: -156.259 Base-Backbone interact. energy: 1.159 local terms energy: -158.856514 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -575.167290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.167290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.582272 (E_RNA) where: Base-Base interactions energy: -421.056 where: short stacking energy: -157.911 Base-Backbone interact. energy: -0.841 local terms energy: -155.525171 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.839 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -504.546814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.546814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.518773 (E_RNA) where: Base-Base interactions energy: -368.852 where: short stacking energy: -134.481 Base-Backbone interact. energy: -0.637 local terms energy: -137.961906 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -519.973932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.973932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.580669 (E_RNA) where: Base-Base interactions energy: -389.914 where: short stacking energy: -138.673 Base-Backbone interact. energy: 6.336 local terms energy: -138.002612 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -557.269704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.269704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.510446 (E_RNA) where: Base-Base interactions energy: -417.446 where: short stacking energy: -158.431 Base-Backbone interact. energy: -0.001 local terms energy: -140.063516 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -458.333018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.333018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.802203 (E_RNA) where: Base-Base interactions energy: -343.698 where: short stacking energy: -119.765 Base-Backbone interact. energy: -0.210 local terms energy: -116.893829 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -32.432 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -461.193066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.193066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.038228 (E_RNA) where: Base-Base interactions energy: -338.175 where: short stacking energy: -129.931 Base-Backbone interact. energy: -0.045 local terms energy: -126.818923 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -33.199 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -602.999553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.999553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.374222 (E_RNA) where: Base-Base interactions energy: -438.609 where: short stacking energy: -169.731 Base-Backbone interact. energy: -0.013 local terms energy: -164.752790 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -604.837434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.837434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.282778 (E_RNA) where: Base-Base interactions energy: -440.600 where: short stacking energy: -168.002 Base-Backbone interact. energy: -0.002 local terms energy: -164.680727 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -561.486544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.486544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.857018 (E_RNA) where: Base-Base interactions energy: -412.096 where: short stacking energy: -153.834 Base-Backbone interact. energy: 0.253 local terms energy: -150.301281 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -581.484789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.484789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.859287 (E_RNA) where: Base-Base interactions energy: -425.407 where: short stacking energy: -162.534 Base-Backbone interact. energy: -0.001 local terms energy: -157.310428 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -583.978632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.978632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.298183 (E_RNA) where: Base-Base interactions energy: -428.764 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.001 local terms energy: -155.533381 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -523.548165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.548165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.449250 (E_RNA) where: Base-Base interactions energy: -387.296 where: short stacking energy: -139.303 Base-Backbone interact. energy: 1.070 local terms energy: -140.223051 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -510.642617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.642617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.836854 (E_RNA) where: Base-Base interactions energy: -377.165 where: short stacking energy: -140.250 Base-Backbone interact. energy: -0.544 local terms energy: -134.173085 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -36.779 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -546.667666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.667666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.218131 (E_RNA) where: Base-Base interactions energy: -409.281 where: short stacking energy: -152.652 Base-Backbone interact. energy: -0.003 local terms energy: -137.934114 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -467.932061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.932061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.028870 (E_RNA) where: Base-Base interactions energy: -350.488 where: short stacking energy: -127.972 Base-Backbone interact. energy: 3.595 local terms energy: -123.135593 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -463.930135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.930135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.562744 (E_RNA) where: Base-Base interactions energy: -340.231 where: short stacking energy: -123.830 Base-Backbone interact. energy: -0.912 local terms energy: -125.418984 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -598.639573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.639573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.879772 (E_RNA) where: Base-Base interactions energy: -436.653 where: short stacking energy: -163.848 Base-Backbone interact. energy: -0.002 local terms energy: -162.225554 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -601.402515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.402515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.711796 (E_RNA) where: Base-Base interactions energy: -435.907 where: short stacking energy: -166.165 Base-Backbone interact. energy: -0.000 local terms energy: -165.804715 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -590.373655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.373655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.561133 (E_RNA) where: Base-Base interactions energy: -431.340 where: short stacking energy: -162.028 Base-Backbone interact. energy: -0.000 local terms energy: -159.221353 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -549.953878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.953878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.616039 (E_RNA) where: Base-Base interactions energy: -415.918 where: short stacking energy: -158.164 Base-Backbone interact. energy: 2.063 local terms energy: -136.844357 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -45.077 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -544.308599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.308599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.865182 (E_RNA) where: Base-Base interactions energy: -402.015 where: short stacking energy: -139.380 Base-Backbone interact. energy: 1.031 local terms energy: -143.881329 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -562.630025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.630025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.378143 (E_RNA) where: Base-Base interactions energy: -413.524 where: short stacking energy: -154.003 Base-Backbone interact. energy: -0.001 local terms energy: -149.853172 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -554.841285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.841285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.209383 (E_RNA) where: Base-Base interactions energy: -406.681 where: short stacking energy: -149.431 Base-Backbone interact. energy: -0.000 local terms energy: -149.221553 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -478.735336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.735336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.008555 (E_RNA) where: Base-Base interactions energy: -345.477 where: short stacking energy: -127.573 Base-Backbone interact. energy: 1.338 local terms energy: -138.869640 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -37.308 Dist. restrs. and SS energy: 4.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -467.665229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.665229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.486996 (E_RNA) where: Base-Base interactions energy: -334.069 where: short stacking energy: -122.101 Base-Backbone interact. energy: -0.183 local terms energy: -136.234475 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -34.658 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -434.337484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.337484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.612514 (E_RNA) where: Base-Base interactions energy: -308.539 where: short stacking energy: -111.101 Base-Backbone interact. energy: -0.428 local terms energy: -131.645623 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -34.849 Dist. restrs. and SS energy: 6.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -608.000086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.000086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.334443 (E_RNA) where: Base-Base interactions energy: -437.287 where: short stacking energy: -168.626 Base-Backbone interact. energy: -0.001 local terms energy: -171.443408 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -37.048 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -604.371279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.371279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.779079 (E_RNA) where: Base-Base interactions energy: -440.176 where: short stacking energy: -168.187 Base-Backbone interact. energy: -0.003 local terms energy: -164.600135 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -590.323079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.323079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.413055 (E_RNA) where: Base-Base interactions energy: -440.994 where: short stacking energy: -168.699 Base-Backbone interact. energy: -0.042 local terms energy: -152.669315 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.293 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -556.534929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.534929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.688330 (E_RNA) where: Base-Base interactions energy: -412.739 where: short stacking energy: -153.163 Base-Backbone interact. energy: 0.482 local terms energy: -146.195721 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -44.959 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -516.440814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.440814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.263883 (E_RNA) where: Base-Base interactions energy: -373.765 where: short stacking energy: -134.310 Base-Backbone interact. energy: -0.397 local terms energy: -147.101639 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -36.263 Dist. restrs. and SS energy: 4.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -577.603319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.603319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.806061 (E_RNA) where: Base-Base interactions energy: -425.419 where: short stacking energy: -162.265 Base-Backbone interact. energy: -0.001 local terms energy: -154.433650 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.047 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -561.999052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.999052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.303196 (E_RNA) where: Base-Base interactions energy: -413.450 where: short stacking energy: -153.258 Base-Backbone interact. energy: -0.000 local terms energy: -148.852464 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -486.114423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.114423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.360468 (E_RNA) where: Base-Base interactions energy: -366.990 where: short stacking energy: -128.404 Base-Backbone interact. energy: 0.584 local terms energy: -124.954581 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: 5.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -475.508400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.508400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.824655 (E_RNA) where: Base-Base interactions energy: -351.873 where: short stacking energy: -124.468 Base-Backbone interact. energy: 2.237 local terms energy: -128.189008 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -33.309 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -429.033666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.033666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.610949 (E_RNA) where: Base-Base interactions energy: -320.696 where: short stacking energy: -115.799 Base-Backbone interact. energy: 0.355 local terms energy: -113.269705 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -33.118 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -602.285438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.285438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.587622 (E_RNA) where: Base-Base interactions energy: -433.943 where: short stacking energy: -167.976 Base-Backbone interact. energy: -0.005 local terms energy: -168.640051 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -596.705257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.705257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.876200 (E_RNA) where: Base-Base interactions energy: -433.163 where: short stacking energy: -161.055 Base-Backbone interact. energy: -0.005 local terms energy: -163.707412 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -589.721855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.721855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.277958 (E_RNA) where: Base-Base interactions energy: -429.655 where: short stacking energy: -169.317 Base-Backbone interact. energy: -0.001 local terms energy: -160.621877 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -565.027333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.027333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.241217 (E_RNA) where: Base-Base interactions energy: -414.891 where: short stacking energy: -153.746 Base-Backbone interact. energy: -0.056 local terms energy: -150.294527 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -573.040081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.040081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.465660 (E_RNA) where: Base-Base interactions energy: -425.587 where: short stacking energy: -162.796 Base-Backbone interact. energy: -0.576 local terms energy: -147.302782 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -526.763285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.763285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.955752 (E_RNA) where: Base-Base interactions energy: -401.690 where: short stacking energy: -148.029 Base-Backbone interact. energy: 0.047 local terms energy: -126.312912 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -32.674 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -495.764689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.764689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.728121 (E_RNA) where: Base-Base interactions energy: -380.246 where: short stacking energy: -128.551 Base-Backbone interact. energy: -1.629 local terms energy: -117.906914 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -553.468999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.468999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.029294 (E_RNA) where: Base-Base interactions energy: -403.302 where: short stacking energy: -155.616 Base-Backbone interact. energy: -0.278 local terms energy: -150.449768 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -445.872225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.872225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.419078 (E_RNA) where: Base-Base interactions energy: -339.902 where: short stacking energy: -123.036 Base-Backbone interact. energy: 0.402 local terms energy: -117.918975 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -33.160 Dist. restrs. and SS energy: 11.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -452.297762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.297762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.436760 (E_RNA) where: Base-Base interactions energy: -344.179 where: short stacking energy: -120.220 Base-Backbone interact. energy: -0.255 local terms energy: -112.641372 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -34.426 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.639 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -611.461579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.461579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.841523 (E_RNA) where: Base-Base interactions energy: -440.295 where: short stacking energy: -170.204 Base-Backbone interact. energy: -0.000 local terms energy: -171.546396 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -596.349554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.349554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.526888 (E_RNA) where: Base-Base interactions energy: -434.780 where: short stacking energy: -164.926 Base-Backbone interact. energy: -0.199 local terms energy: -161.548176 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -585.205686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.205686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.520421 (E_RNA) where: Base-Base interactions energy: -427.931 where: short stacking energy: -163.832 Base-Backbone interact. energy: -0.001 local terms energy: -157.588532 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -584.127594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.127594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.533435 (E_RNA) where: Base-Base interactions energy: -430.943 where: short stacking energy: -165.454 Base-Backbone interact. energy: -0.000 local terms energy: -153.589747 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -553.090787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.090787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.444283 (E_RNA) where: Base-Base interactions energy: -409.770 where: short stacking energy: -149.797 Base-Backbone interact. energy: -0.221 local terms energy: -143.453991 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -520.398993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.398993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.361237 (E_RNA) where: Base-Base interactions energy: -394.309 where: short stacking energy: -149.836 Base-Backbone interact. energy: 1.141 local terms energy: -130.339516 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -500.606662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.606662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.605798 (E_RNA) where: Base-Base interactions energy: -381.565 where: short stacking energy: -131.424 Base-Backbone interact. energy: 0.338 local terms energy: -120.378188 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -33.809 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -544.882271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.882271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.202362 (E_RNA) where: Base-Base interactions energy: -417.018 where: short stacking energy: -150.757 Base-Backbone interact. energy: -0.003 local terms energy: -128.525137 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -462.772753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.772753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.697239 (E_RNA) where: Base-Base interactions energy: -344.613 where: short stacking energy: -122.978 Base-Backbone interact. energy: 1.560 local terms energy: -122.644571 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -31.752 Dist. restrs. and SS energy: 2.924 (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: 5 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -450.036761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.036761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.225622 (E_RNA) where: Base-Base interactions energy: -344.808 where: short stacking energy: -124.099 Base-Backbone interact. energy: -0.444 local terms energy: -114.496439 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -31.151 Dist. restrs. and SS energy: 7.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.523 (S_LIMSPR_RNA) replica 10 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 14185572 moves confirmed later: 14376099 all moves confirmed: 28561671 percent of confirmed moves: 3.570209 current total energy: -571.861470 recalc. total energy: -571.861470 replica 2 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 14162543 moves confirmed later: 14361688 all moves confirmed: 28524231 percent of confirmed moves: 3.565529 current total energy: -549.517970 recalc. total energy: -549.517970 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14124629 moves confirmed later: 14325351 all moves confirmed: 28449980 percent of confirmed moves: 3.556248 current total energy: -561.683935 recalc. total energy: -561.683935 replica 7 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 16807769 moves confirmed later: 17064003 all moves confirmed: 33871772 percent of confirmed moves: 4.233971 current total energy: -544.081667 recalc. total energy: -544.081667 replica 3 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 14880927 moves confirmed later: 15084219 all moves confirmed: 29965146 percent of confirmed moves: 3.745643 current total energy: -495.011451 recalc. total energy: -495.011451 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 17010672 moves confirmed later: 17281707 all moves confirmed: 34292379 percent of confirmed moves: 4.286547 current total energy: -431.165639 recalc. total energy: -431.165639 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 15027305 moves confirmed later: 15247621 all moves confirmed: 30274926 percent of confirmed moves: 3.784366 current total energy: -465.363030 recalc. total energy: -465.363030 replica 1 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 19852812 moves confirmed later: 20165041 all moves confirmed: 40017853 percent of confirmed moves: 5.002232 current total energy: -435.290045 recalc. total energy: -435.290045 replica 5 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 16641803 moves confirmed later: 16897233 all moves confirmed: 33539036 percent of confirmed moves: 4.192380 current total energy: -344.224082 recalc. total energy: -344.224082 replica 9 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 19181284 moves confirmed later: 19464731 all moves confirmed: 38646015 percent of confirmed moves: 4.830752 current total energy: -370.427214 recalc. total energy: -370.427214 out arg RESULTS//1/H155-41c7299a_01 Time of doing 8000000 iterations: 4424.698 seconds